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Sample records for macromolecular crystallography mx

  1. SMB, Macromolecular Crystallography

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    crystallography (MC) program is a major experimental driver for structural biology research, serving the needs of a large number of academic and biotech groups working...

  2. Introduction to Bayesian methods in macromolecular crystallography...

    Office of Scientific and Technical Information (OSTI)

    Title: Introduction to Bayesian methods in macromolecular crystallography Authors: Terwilliger, Thomas C 1 + Show Author Affiliations Los Alamos National Laboratory Publication ...

  3. JBlulce Data Acquisition Software for Macromolecular Crystallography

    Energy Science and Technology Software Center (OSTI)

    2010-06-01

    JBlulce (Java Beam Line Universal Integrated Configuration Environment is a data acquisition software for macromolecular crystallography conforming user interface of the SSRL Blulce that has become a de-factor standard in the field. Besides this interface conformity, JBlulce is a unique system in terms of architecture, speec, capability and osftware implementation. It features only two software layers, the JBlulce clients and the EPICS servers, as compared to three layers present in Blulc and most of similarmore » systems. This layers reduction provides a faster communication with hardware and an easier access to advanced hardware capabilities like on-the-fly scanning. Then JBlulc clients are designed to operate in parallel with the other beamline controls which streamlines the tasks performed by staff such as beamline preparation, maitenance, audting and user assistance. Another distinction is the deployment of multiple plugins that can be written in any programming languag thus involving more staff into the development. further on, JBlulce makes use of unified motion controls allowing for easy scanning and optimizing of any beamline component. Finally, the graphic interface is implemented in Java making full use of rich Java libraries and Jave IDE for debugging. to compare, Blulce user interface is implemented with aging Tcl/tk language providing very restricted capabilities. JBlulce makes full use of the industrial power and wide drivers selection of EPICS in controlling hardware; all hardware commuication is routed via multiple EPICS servers residing on local area network. JBlulce also includes several EPICS State Notation servers aimed at making hardware communication more robust. Besides using EPICS for controlling hardware, JBlulce extensively uses EPICS databases for efficien communications between multiple instances of JBlulce clients and JBlulce pplugins that can run in parallel on different computers. All of the above makes JBlulce one of the biggest and most sophisticated EPICS client projects to date. JBlulce configuraion is stored in my SQL database which provides flexibility in tuning the system. The database is also accessible by the plugins. From the users perspective JBlulce provides all standard features of data acquisition software for macromolecular crystallography plus such unique capabilities as:one click beamline energy change that may involve switching undulator harmonics, mirrors lanes and beam realignment, automated diffraction rtastering for finding small crystals and swwet spots on poorly diffracting crystals with automated scoring of raster cells by the number of reflections; data collection along a vector; automated on-the-fly fluorescent tastering, a faster and lower-irradiation compliment to the diffraction raster; fully automated fluorescence measurements for MAD that include signal optimization, fast on the fly energy scanning and automated adapting of scan range to chemical shifts; fly-scan mimibeam realighment; automated loop and crystal centering, controls for sample automounter, automated screening, data collectin audting, remoate access and a lot more.« less

  4. Recent Major Improvements to the ALS Sector 5 MacromolecularCrystallography Beamlines

    SciTech Connect (OSTI)

    Morton, Simon A.; Glossinger, James; Smith-Baumann, Alexis; McKean, John P.; Trame, Christine; Dickert, Jeff; Rozales, Anthony; Dauz,Azer; Taylor, John; Zwart, Petrus; Duarte, Robert; Padmore, Howard; McDermott, Gerry; Adams, Paul

    2007-07-01

    Although the Advanced Light Source (ALS) was initially conceived primarily as a low energy (1.9GeV) 3rd generation source of VUV and soft x-ray radiation it was realized very early in the development of the facility that a multipole wiggler source coupled with high quality, (brightness preserving), optics would result in a beamline whose performance across the optimal energy range (5-15keV) for macromolecular crystallography (MX) would be comparable to, or even exceed, that of many existing crystallography beamlines at higher energy facilities. Hence, starting in 1996, a suite of three beamlines, branching off a single wiggler source, was constructed, which together formed the ALS Macromolecular Crystallography Facility. From the outset this facility was designed to cater equally to the needs of both academic and industrial users with a heavy emphasis placed on the development and introduction of high throughput crystallographic tools, techniques, and facilities--such as large area CCD detectors, robotic sample handling and automounting facilities, a service crystallography program, and a tightly integrated, centralized, and highly automated beamline control environment for users. This facility was immediately successful, with the primary Multiwavelength Anomalous Diffraction beamline (5.0.2) in particular rapidly becoming one of the foremost crystallographic facilities in the US--responsible for structures such as the 70S ribosome. This success in-turn triggered enormous growth of the ALS macromolecular crystallography community and spurred the development of five additional ALS MX beamlines all utilizing the newly developed superconducting bending magnets ('superbends') as sources. However in the years since the original Sector 5.0 beamlines were built the performance demands of macromolecular crystallography users have become ever more exacting; with growing emphasis placed on studying larger complexes, more difficult structures, weakly diffracting or smaller crystals, and on more rapidly screening larger numbers of candidate crystals; all of these requirements translate directly into a pressing need for increased flux, a tighter beam focus and faster detectors. With these growing demands in mind a major program of beamline and detector upgrades was initiated in 2004 with the goal of dramatically enhancing all aspects of beamline performance. Approximately $3 million in funding from diverse sources including NIH, LBL, the ALS, and the industrial and academic members of the beamline Participating Research Team (PRT), has been employed to develop and install new high performance beamline optics and to purchase the latest generation of CCD detectors. This project, which reached fruition in early 2007, has now fulfilled all of its original goals--boosting the flux on all three beamlines by up to 20-fold--with a commensurate reduction in exposure and data acquisition times for users. The performance of the Sector 5.0 beamlines is now comparable to that of the latest generation ALS superbend beamlines and, in the case of beamline 5.0.2, even surpasses it by a considerable margin. Indeed, the present performance of this beamline is now, once again, comparable to that envisioned for many MX beamlines planned or under construction on newer or higher energy machines.

  5. The Stanford Automated Mounter: Pushing the limits of sample exchange at the SSRL macromolecular crystallography beamlines

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Russi, Silvia; Song, Jinhu; McPhillips, Scott E.; Cohen, Aina E.

    2016-02-24

    The Stanford Automated Mounter System, a system for mounting and dismounting cryo-cooled crystals, has been upgraded to increase the throughput of samples on the macromolecular crystallography beamlines at the Stanford Synchrotron Radiation Lightsource. This upgrade speeds up robot maneuvers, reduces the heating/drying cycles, pre-fetches samples and adds an air-knife to remove frost from the gripper arms. As a result, sample pin exchange during automated crystal quality screening now takes about 25 s, five times faster than before this upgrade.

  6. AutoDrug: fully automated macromolecular crystallography workflows for fragment-based drug discovery

    SciTech Connect (OSTI)

    Tsai, Yingssu; McPhillips, Scott E.; Gonzlez, Ana; McPhillips, Timothy M.; Zinn, Daniel; Cohen, Aina E.; Feese, Michael D.; Bushnell, David; Tiefenbrunn, Theresa; Stout, C. David; Ludaescher, Bertram; Hedman, Britt; Hodgson, Keith O.; Soltis, S. Michael

    2013-05-01

    New software has been developed for automating the experimental and data-processing stages of fragment-based drug discovery at a macromolecular crystallography beamline. A new workflow-automation framework orchestrates beamline-control and data-analysis software while organizing results from multiple samples. AutoDrug is software based upon the scientific workflow paradigm that integrates the Stanford Synchrotron Radiation Lightsource macromolecular crystallography beamlines and third-party processing software to automate the crystallography steps of the fragment-based drug-discovery process. AutoDrug screens a cassette of fragment-soaked crystals, selects crystals for data collection based on screening results and user-specified criteria and determines optimal data-collection strategies. It then collects and processes diffraction data, performs molecular replacement using provided models and detects electron density that is likely to arise from bound fragments. All processes are fully automated, i.e. are performed without user interaction or supervision. Samples can be screened in groups corresponding to particular proteins, crystal forms and/or soaking conditions. A single AutoDrug run is only limited by the capacity of the sample-storage dewar at the beamline: currently 288 samples. AutoDrug was developed in conjunction with RestFlow, a new scientific workflow-automation framework. RestFlow simplifies the design of AutoDrug by managing the flow of data and the organization of results and by orchestrating the execution of computational pipeline steps. It also simplifies the execution and interaction of third-party programs and the beamline-control system. Modeling AutoDrug as a scientific workflow enables multiple variants that meet the requirements of different user groups to be developed and supported. A workflow tailored to mimic the crystallography stages comprising the drug-discovery pipeline of CoCrystal Discovery Inc. has been deployed and successfully demonstrated. This workflow was run once on the same 96 samples that the group had examined manually and the workflow cycled successfully through all of the samples, collected data from the same samples that were selected manually and located the same peaks of unmodeled density in the resulting difference Fourier maps.

  7. Proposal Submittal and Scheduling Procedures for Macromolecular

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Crystallography | Stanford Synchrotron Radiation Lightsource Proposal Submittal and Scheduling Procedures for Macromolecular Crystallography Beam time for macromolecular crystallography projects is obtained by submitting an SSRL Macromolecular Crystallography Proposal. This proposal is peer reviewed by the Structural Molecular Biology and Biophysics subpanel of the SSRL Proposal Review Panel (PRP) for scientific merit and rating and for criticality of synchrotron radiation use. Proposal

  8. Macromolecular Crystallography - Beamline facilities

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    the .forward file and save it. If you have more than one e-mail address or you want other people in your group to receive the notification, add one address per line. Use the...

  9. In crystallo optical spectroscopy (icOS) as a complementary tool on the macromolecular crystallography beamlines of the ESRF

    SciTech Connect (OSTI)

    Stetten, David von; Giraud, Thierry; Carpentier, Philippe; Sever, Franc; Terrien, Maxime; Dobias, Fabien; Juers, Douglas H.; Flot, David; Mueller-Dieckmann, Christoph; Leonard, Gordon A.; Sanctis, Daniele de; Royant, Antoine

    2015-01-01

    The current version of the Cryobench in crystallo optical spectroscopy facility of the ESRF is presented. The diverse experiments that can be performed at the Cryobench are also reviewed. The analysis of structural data obtained by X-ray crystallography benefits from information obtained from complementary techniques, especially as applied to the crystals themselves. As a consequence, optical spectroscopies in structural biology have become instrumental in assessing the relevance and context of many crystallographic results. Since the year 2000, it has been possible to record such data adjacent to, or directly on, the Structural Biology Group beamlines of the ESRF. A core laboratory featuring various spectrometers, named the Cryobench, is now in its third version and houses portable devices that can be directly mounted on beamlines. This paper reports the current status of the Cryobench, which is now located on the MAD beamline ID29 and is thus called the ID29S-Cryobench (where S stands for spectroscopy). It also reviews the diverse experiments that can be performed at the Cryobench, highlighting the various scientific questions that can be addressed.

  10. Automated macromolecular crystallization screening

    DOE Patents [OSTI]

    Segelke, Brent W.; Rupp, Bernhard; Krupka, Heike I.

    2005-03-01

    An automated macromolecular crystallization screening system wherein a multiplicity of reagent mixes are produced. A multiplicity of analysis plates is produced utilizing the reagent mixes combined with a sample. The analysis plates are incubated to promote growth of crystals. Images of the crystals are made. The images are analyzed with regard to suitability of the crystals for analysis by x-ray crystallography. A design of reagent mixes is produced based upon the expected suitability of the crystals for analysis by x-ray crystallography. A second multiplicity of mixes of the reagent components is produced utilizing the design and a second multiplicity of reagent mixes is used for a second round of automated macromolecular crystallization screening. In one embodiment the multiplicity of reagent mixes are produced by a random selection of reagent components.

  11. Instrumentation upgrades for the Macromolecular Crystallography...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Robotics Inspired Goniometer). On-axis micro-spectrophotometer MS3 for microscopic sample imaging with one micron image resolution. The multi-mode optical spectroscopy module is...

  12. Resources for Macromolecular Crystallography | Advanced Photon...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Time GUP Login Proposal Calendar Publications Database CAT Websites: BioCARS GMCA-CAT IMCA-CAT LRL-CAT LS-CAT NE-CAT SBC-CAT SER-CAT Reports and Presentations: Stuctural Bio...

  13. Instrumentation upgrades for the Macromolecular Crystallography beamlines

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Administration Institutional Research & Development Functions The Office of Advanced Simulation and Computing and Institutional R&D, a program office part of the NNSA Office of Defense Programs, advocates for and manages NNSA's Laboratory Directed Research and Development (LDRD) and Site Directed Research and Development (SDRD) Programs, with SDRD work performed at the Nevada National Security Site (NNSS). This includes providing strategic R&D guidance and support, working

  14. Goniometer-based Femtosecond Macromolecular Crystallography ...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    E. G. Kovaleva, A. C. Kruse, H. T. Lemke, G. Lin, A. Y. Lyubimov, A. Manglik, I. I. Mathews, S. E. McPhillips, S. Nelson, J. W. Peters, N. K. Sauter, C. A. Smith, J. Song, H. P....

  15. The MX Factor

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    The MX Factor National Security Science Latest Issue:April 2016 past issues All Issues » submit The MX Factor Data from atmospheric test films persuaded Department of Defense planners not to deploy the MX missile system in the Great Basin Desert. July 1, 2015 The MX Factor A Peacekeeper test missile re-entering the atmosphere at the Kwajalein Atoll in the Marshall Islands. This long-exposure photo shows the paths of the multiple re-entry vehicles deployed by the missile. (Photo: U.S. Army)

  16. The MX Factor

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    A Peacekeeper missile being test-launched from Vandenberg Air Force Base, CA. The Peacekeeper, also known as the MX missile (for Missile-eXperimental), was a land-based, ...

  17. The MX Factor

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    MX Factor Test films played a strategic-planning role in the debates of the late 1970s and early 1980s about where and how to deploy the MX intercontinental ballistic missile (LGM-118 Peacekeeper). The deployment would have to ensure that the missiles could survive a first strike by an adversary. Military planners were considering placing the missiles in clusters of hardened concrete shelters in the hot, dry Great Basin Desert of Nevada and Utah. Films of atmospheric tests at the Nevada Test

  18. Macromolecular Diffractive Imaging using Disordered Crystals | Stanford

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Synchrotron Radiation Lightsource Macromolecular Diffractive Imaging using Disordered Crystals Wednesday, March 9, 2016 - 3:00pm SLAC, Redtail Hawk Conference Room 108A Speaker: Henry Chapman, Center for Free-Electron Laser Science, DESY Program Description X-ray crystallography suffers from the well-known phase problem. This means that it is not possible to reconstruct an image of a molecule from its crystal diffraction pattern of Bragg peaks without additional knowledge or assumptions

  19. Holographic Methods in X-ray Crystallography

    Energy Science and Technology Software Center (OSTI)

    1995-07-28

    The holographic method makes use of partially modeled electron density and experimentally-measured structure factor amplitudes to recover electron density corresponding to the unmodeled part of a crystal structure. This paper describes a fast algorithm that makes it possible to apply the holographic method to sizable crystallographic problems. The algorithm uses positivity constraints on the electron density, and can incorporate a target electron density, making it similar to solvent flattening. Using both synthetic and experimental data,more » we assess the potential for applying the holographic method to macromolecular x-ray crystallography.« less

  20. Method for removing atomic-model bias in macromolecular crystallography

    DOE Patents [OSTI]

    Terwilliger, Thomas C.

    2006-08-01

    Structure factor bias in an electron density map for an unknown crystallographic structure is minimized by using information in a first electron density map to elicit expected structure factor information. Observed structure factor amplitudes are combined with a starting set of crystallographic phases to form a first set of structure factors. A first electron density map is then derived and features of the first electron density map are identified to obtain expected distributions of electron density. Crystallographic phase probability distributions are established for possible crystallographic phases of reflection k, and the process is repeated as k is indexed through all of the plurality of reflections. An updated electron density map is derived from the crystallographic phase probability distributions for each one of the reflections. The entire process is then iterated to obtain a final set of crystallographic phases with minimum bias from known electron density maps.

  1. Deformable elastic network refinement for low-resolution macromolecular crystallography

    SciTech Connect (OSTI)

    Schrder, Gunnar F.; Levitt, Michael; Brunger, Axel T.

    2014-09-01

    An overview of applications of the deformable elastic network (DEN) refinement method is presented together with recommendations for its optimal usage. Crystals of membrane proteins and protein complexes often diffract to low resolution owing to their intrinsic molecular flexibility, heterogeneity or the mosaic spread of micro-domains. At low resolution, the building and refinement of atomic models is a more challenging task. The deformable elastic network (DEN) refinement method developed previously has been instrumental in the determinion of several structures at low resolution. Here, DEN refinement is reviewed, recommendations for its optimal usage are provided and its limitations are discussed. Representative examples of the application of DEN refinement to challenging cases of refinement at low resolution are presented. These cases include soluble as well as membrane proteins determined at limiting resolutions ranging from 3 to 7 . Potential extensions of the DEN refinement technique and future perspectives for the interpretation of low-resolution crystal structures are also discussed.

  2. Energy optimization of a regular macromolecular crystallography beamline for ultra-high-resolution crystallography

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rosenbaum, Gerd; Ginell, Stephan L.; Chen, Julian C.-H.

    2015-01-01

    In this study, a practical method for operating existing undulator synchrotron beamlines at photon energies considerably higher than their standard operating range is described and applied at beamline 19-ID of the Structural Biology Center at the Advanced Photon Source enabling operation at 30 keV. Adjustments to the undulator spectrum were critical to enhance the 30 keV flux while reducing the lower- and higher-energy harmonic contamination. A Pd-coated mirror and Al attenuators acted as effective low- and high-bandpass filters. The resulting flux at 30 keV, although significantly lower than with X-ray optics designed and optimized for this energy, allowed for accuratemore » data collection on crystals of the small protein crambin to 0.38 Å resolution.« less

  3. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION...

  4. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural...

  5. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Beamline 8.3.1 Print Tuesday, 20 October 2009 08:55 Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural...

  6. Beamline 4.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4.2.2 Print Molecular Biology Consortium Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL...

  7. Neutron crystallography aids drug design

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Neutron crystallography aids drug design Neutron crystallography aids drug design Researchers have used neutron crystallography for the first time to determine the structure of a clinical drug in complex with its human target enzyme. October 9, 2012 Rich Marquez The Protein Crystallography Station at the Los Alamos Neutron Science Center, where groundbreaking work in new drug-design methods is underway using neutron diffraction techniques. Contact Nancy Ambrosiano Communications Office (505)

  8. Microbial Electrochemical Technology (MxCs): Challenges and Opportunit...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Electrochemical Technology (MxCs): Challenges and ... MxC is a platform technology that integrates ... capacity of WW Limits ion transfer in MFC, resulting low ...

  9. Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: the dual role of deposited experimental data

    Office of Scientific and Technical Information (OSTI)

    j^CrossMark diffraction data deposition Acta Crystallographies Section D Biological Crystallography ISSN 1399-0047 Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: the dual role of deposited experimental data Thomas C. Terwilligera* and Gerard Bricogneb* aBioscience Division, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, NM 87507, USA, and bGlobal Phasing Ltd, Sheraton House, Castle Park, Cambridge CB3 0AX, England

  10. Cryogenic Neutron Protein Crystallography: routine methods and potential benefits

    SciTech Connect (OSTI)

    Weiss, Kevin L; Tomanicek, Stephen J; NG, Joseph D

    2014-01-01

    The use of cryocooling in neutron diffraction has been hampered by several technical challenges such as the need for specialized equipment and techniques. Recently we have developed and deployed equipment and strategies that allow for routine neutron data collection on cryocooled crystals using off the shelf components. This system has several advantages, compared to a closed displex cooling system such as fast cooling coupled with easier crystal mounting and centering. The ability to routinely collect cryogenic neutron data for analysis will significantly broaden the range of scientific questions that can be examined by neutron protein crystallography. Cryogenic neutron data collection for macromolecules has recently become available at the new Biological Diffractometer BIODIFF at FRM II and the Macromolecular Diffractometer (MaNDi) at the Spallation Neutron Source, Oak Ridge National Laboratory. To evaluate the benefits of a cryocooled neutron structure we collected a full neutron data set on the BIODIFF instrument on a Toho-1 lactamase structure at 100K.

  11. Nanostructure, Chemistry and Crystallography of Iron Nitride...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Electron Microscopy and Related Methods Nanostructure, Chemistry and Crystallography of Iron Nitride Magnetic Materials by Ultra-High-Resolution Electron Microscopy and Related ...

  12. DOE - NNSA/NFO -- News & Views MX Missle

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    MX Missile, Shelter, Launch Methods Undergo Testing Photo - MX Missle An experimental vertical shelter for the deployment of MX missiles was constructed at the Test Site. If the design had been adopted, the missile would have been placed in an 18-foot diameter, 130-foot-deep vertical silo. At launch the silo would have cut through a 40-foot layer of soil. The missile would then have been fired. Pan Am photo. The Nevada Test Site was selected for several Air Force Peacekeeper (MX) research and

  13. Microbial Electrochemical Technology (MxCs): Challenges and Opportunit...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Microbial Electrolysis Cells (MECs) for High Yield Hydrogen (H2) Production from Biodegradable Materials Microbial Fuel Cell Technologies-MxCs: Can They Scale? Hydrogen, ...

  14. Media invited to join students in crystallography experiment

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Media invited to join students in crystallography experiment Media invited to join students in crystallography experiment The student outreach effort is part of the events...

  15. Towards time-resolved serial crystallography in a microfluidic...

    Office of Scientific and Technical Information (OSTI)

    Towards time-resolved serial crystallography in a microfluidic device Citation Details In-Document Search Title: Towards time-resolved serial crystallography in a microfluidic ...

  16. Lipidic phase membrane protein serial femtosecond crystallography

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Source: Nature Methods Year: 2012 Volume: 9 Pages: 263-265 ABSTRACT: X-ray free electron laser (X-FEL)-based serial femtosecond crystallography is an emerging method...

  17. MX Group SpA | Open Energy Information

    Open Energy Info (EERE)

    SpA Place: Villasanta, Italy Zip: 20058 Product: MX group is a turnkey provider of manufacturing plants for PV and other electronic equipment. Coordinates: 45.606895, 9.3066...

  18. Serial Femtosecond Crystallography of G Protein-Coupled Receptors

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Liu, Liu

    2013-10-23

    Serial femtosecond crystallography data on microcrystals of 5-HT2B receptor bound to ergotamine grown in lipidic cubic phase.

  19. Directed Organization of Functional Materials at Inorganic-Macromolecular

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Interfaces Alex Noy is the Principal Investigator for Directed Organization of Functional Materials at Inorganic-Macromolecular Interfaces. Directed Organization of Functional Materials at Inorganic-Macromolecular Interfaces Research The purpose of this project is to develop a quantitative physical picture of macromolecular organization and its relationship to function, and to use macromolecular organization to derive new functionality. The project has several major subtasks in addition to

  20. Media invited to join students in crystallography experiment

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Media invited to join students in crystallography experiment Media invited to join students in crystallography experiment The student outreach effort is part of the events commemorating 2014 as the International Year of Crystallography. May 16, 2014 Los Alamos National Laboratory sits on top of a once-remote mesa in northern New Mexico with the Jemez mountains as a backdrop to research and innovation covering multi-disciplines from bioscience, sustainable energy sources, to plasma physics and

  1. AmeriFlux MX-Lpa La Paz

    SciTech Connect (OSTI)

    Oechel, Walter

    2016-01-01

    This is the AmeriFlux version of the carbon flux data for the site MX-Lpa La Paz. Site Description - As evident by some very large Cardon (5-7 meters), according to Coyle and Roberts, 1975, extent vegetation has likely been around at least 200 years. Until about 15 years ago from 1996, site was used for livestock production and selective firewood extraction. However, when I look over the fence where there has been livestock activity, not much difference

  2. Automated High Throughput Drug Target Crystallography

    SciTech Connect (OSTI)

    Rupp, B

    2005-02-18

    The molecular structures of drug target proteins and receptors form the basis for 'rational' or structure guided drug design. The majority of target structures are experimentally determined by protein X-ray crystallography, which as evolved into a highly automated, high throughput drug discovery and screening tool. Process automation has accelerated tasks from parallel protein expression, fully automated crystallization, and rapid data collection to highly efficient structure determination methods. A thoroughly designed automation technology platform supported by a powerful informatics infrastructure forms the basis for optimal workflow implementation and the data mining and analysis tools to generate new leads from experimental protein drug target structures.

  3. Automated macromolecular crystal detection system and method

    DOE Patents [OSTI]

    Christian, Allen T.; Segelke, Brent; Rupp, Bernard; Toppani, Dominique

    2007-06-05

    An automated macromolecular method and system for detecting crystals in two-dimensional images, such as light microscopy images obtained from an array of crystallization screens. Edges are detected from the images by identifying local maxima of a phase congruency-based function associated with each image. The detected edges are segmented into discrete line segments, which are subsequently geometrically evaluated with respect to each other to identify any crystal-like qualities such as, for example, parallel lines, facing each other, similarity in length, and relative proximity. And from the evaluation a determination is made as to whether crystals are present in each image.

  4. Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals

    SciTech Connect (OSTI)

    Uervirojnangkoorn, Monarin; Zeldin, Oliver B.; Lyubimov, Artem Y.; Hattne, Johan; Brewster, Aaron S.; Sauter, Nicholas K.; Brunger, Axel T.; Weis, William I.

    2015-03-17

    There is considerable potential for X-ray free electron lasers (XFELs) to enable determination of macromolecular crystal structures that are difficult to solve using current synchrotron sources. Prior XFEL studies often involved the collection of thousands to millions of diffraction images, in part due to limitations of data processing methods. We implemented a data processing system based on classical post-refinement techniques, adapted to specific properties of XFEL diffraction data. When applied to XFEL data from three different proteins collected using various sample delivery systems and XFEL beam parameters, our method improved the quality of the diffraction data as well as the resulting refined atomic models and electron density maps. Moreover, the number of observations for a reflection necessary to assemble an accurate data set could be reduced to a few observations. These developments will help expand the applicability of XFEL crystallography to challenging biological systems, including cases where sample is limited.

  5. Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Uervirojnangkoorn, Monarin; Zeldin, Oliver B.; Lyubimov, Artem Y.; Hattne, Johan; Brewster, Aaron S.; Sauter, Nicholas K.; Brunger, Axel T.; Weis, William I.

    2015-03-17

    There is considerable potential for X-ray free electron lasers (XFELs) to enable determination of macromolecular crystal structures that are difficult to solve using current synchrotron sources. Prior XFEL studies often involved the collection of thousands to millions of diffraction images, in part due to limitations of data processing methods. We implemented a data processing system based on classical post-refinement techniques, adapted to specific properties of XFEL diffraction data. When applied to XFEL data from three different proteins collected using various sample delivery systems and XFEL beam parameters, our method improved the quality of the diffraction data as well as themore » resulting refined atomic models and electron density maps. Moreover, the number of observations for a reflection necessary to assemble an accurate data set could be reduced to a few observations. These developments will help expand the applicability of XFEL crystallography to challenging biological systems, including cases where sample is limited.« less

  6. Enabling X-ray free electron laser crystallography for challenging...

    Office of Scientific and Technical Information (OSTI)

    Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals Citation Details In-Document Search Title: Enabling X-ray ...

  7. Enabling X-ray free electron laser crystallography for challenging

    Office of Scientific and Technical Information (OSTI)

    biological systems from a limited number of crystals (Journal Article) | SciTech Connect Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals Citation Details In-Document Search Title: Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals Authors: Uervirojnangkoorn, Monarin ; Zeldin, Oliver B. ; Lyubimov, Artem Y. ; Hattne, Johan Search SciTech Connect for

  8. Genentech Uses ALS Crystallography for Therapeutic Antibody Research

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Genentech Uses ALS Crystallography for Therapeutic Antibody Research Genentech Uses ALS Crystallography for Therapeutic Antibody Research Print Wednesday, 29 January 2014 00:00 Therapeutic antibodies have revolutionized the treatment of human disease; however, antibody bivalency can limit their utility against some targets due to receptor crosslinking and activation. Genentech has developed a unique one-armed antibody, onartuzumab, which is now in late-stage clinical trials in multiple cancer

  9. Towards time-resolved serial crystallography in a microfluidic device

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Towards time-resolved serial crystallography in a microfluidic device Citation Details In-Document Search Title: Towards time-resolved serial crystallography in a microfluidic device Authors: Pawate, Ashtamurthy S. ; Srajer, Vukica ; Schieferstein, Jeremy ; Guha, Sudipto ; Henning, Robert ; Kosheleva, Irina ; Schmidt, Marius ; Ren, Zhong ; Kenis, Paul J.A. ; Perry, Sarah L. [1] ; UC) [2] ; Renz) [2] ; UIUC) [2] + Show Author Affiliations (UW) ( Publication

  10. Theoretical crystallography with the Advanced Visualization System

    SciTech Connect (OSTI)

    Younkin, C.R.; Thornton, E.N.; Nicholas, J.B.; Jones, D.R.; Hess, A.C.

    1993-05-01

    Space is an Application Visualization System (AVS) graphics module designed for crystallographic and molecular research. The program can handle molecules, two-dimensional periodic systems, and three-dimensional periodic systems, all referred to in the paper as models. Using several methods, the user can select atoms, groups of atoms, or entire molecules. Selections can be moved, copied, deleted, and merged. An important feature of Space is the crystallography component. The program allows the user to generate the unit cell from the asymmetric unit, manipulate the unit cell, and replicate it in three dimensions. Space includes the Buerger reduction algorithm which determines the asymmetric unit and the space group of highest symmetry of an input unit cell. Space also allows the user to display planes in the lattice based on Miller indices, and to cleave the crystal to expose the surface. The user can display important precalculated volumetric data in Space, such as electron densities and electrostatic surfaces. With a variety of methods, Space can compute the electrostatic potential of any chemical system based on input point charges.

  11. Biological Macromolecular Structures Data from the RCSB Protein Data Bank (RCSB PDB)

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    The Research Collaboratory for Structural Bioinformatics (RCSB) is a non-profit consortium that works to improve understanding of the function of biological systems through the study of the 3-D structure of biological macromolecules. The RCSB PDB is one of three sites serving as deposition, data processing, and distribution sites of the Protein Data Bank Archive. Each site provides its own view of the primary data, thus providing a variety of tools and resources for the global community. RCSB is also the official keeper for the PDB archive, with sole access authority to the PDB archive directory structure and contents. The RCSB PDB Information Portal for Biological Macromolecular Structures offers online tools for search and retrieval, for visualizing structures, for depositing, validating, or downloading data, news and highlights, a discussion forum, and links to other areas of related research. The PDB archive is a repository of atomic coordinates and other information describing proteins and other important biological macromolecules. Structural biologists use methods such as X-ray crystallography, NMR spectroscopy, and cryo-electron microscopy to determine the location of each atom relative to each other in the molecule. They then deposit this information, which is then annotated and publicly released into the archive by the wwPDB. Results can be viewed as 3-D images or models.

  12. Continuous mutual improvement of macromolecular structure models in the PDB

    Office of Scientific and Technical Information (OSTI)

    and of X-ray crystallographic software: The dual role of deposited experimental data (Journal Article) | SciTech Connect Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: The dual role of deposited experimental data Citation Details In-Document Search Title: Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: The dual role of deposited experimental data Accurate

  13. Structural Insight into HIV-1 Restriction by MxB (Journal Article) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Insight into HIV-1 Restriction by MxB Citation Details In-Document Search Title: Structural Insight into HIV-1 Restriction by MxB Authors: Fribourgh, Jennifer L. ; Nguyen, Henry C. ; Matreyek, Kenneth A. ; Alvarez, Frances Joan D. ; Summers, Brady J. ; Dewdney, Tamaria G. ; Aiken, Christopher ; Zhang, Peijun ; Engelman, Alan ; Xiong, Yong [1] ; DFCI) [2] ; Pitt) [2] ; Vanderbilt-MED) [2] + Show Author Affiliations (Yale) ( Publication Date: 2015-02-19 OSTI Identifier: 1164180

  14. In meso in situ serial X-ray crystallography of soluble and membrane...

    Office of Scientific and Technical Information (OSTI)

    In meso in situ serial X-ray crystallography of soluble and membrane proteins Citation Details In-Document Search Title: In meso in situ serial X-ray crystallography of soluble and ...

  15. Fermi surfaces and Phase Stability of Ba(Fe1-xMx))2As2 (M=Co...

    Office of Scientific and Technical Information (OSTI)

    Fermi surfaces and Phase Stability of Ba(Fe1-xMx))2As2 (MCo, Ni, Cu, Zn) Citation Details In-Document Search Title: Fermi surfaces and Phase Stability of Ba(Fe1-xMx))2As2 (MCo,...

  16. Fermi surfaces and phase stability of Ba(Fe1-xMx)2As2 (M = Co...

    Office of Scientific and Technical Information (OSTI)

    Fermi surfaces and phase stability of Ba(Fe1-xMx)2As2 (M Co,Ni,Cu,Zn) Citation Details In-Document Search Title: Fermi surfaces and phase stability of Ba(Fe1-xMx)2As2 (M ...

  17. Workshop on algorithms for macromolecular modeling. Final project report, June 1, 1994--May 31, 1995

    SciTech Connect (OSTI)

    Leimkuhler, B.; Hermans, J.; Skeel, R.D.

    1995-07-01

    A workshop was held on algorithms and parallel implementations for macromolecular dynamics, protein folding, and structural refinement. This document contains abstracts and brief reports from that workshop.

  18. Smarter Drugs: How Protein Crystallography Revolutionizes Drug Design

    SciTech Connect (OSTI)

    Smith, Clyde

    2005-04-26

    According to Smith, protein crystallography allows scientists to design drugs in a much more efficient way than the standard methods traditionally used by large drug companies, which can cost close to a billion dollars and take 10 to 15 years. 'A lot of the work can be compressed down,' Smith said. Protein crystallography enables researchers to learn the structure of molecules involved in disease and health. Seeing the loops, folds and placement of atoms in anything from a virus to a healthy cell membrane gives important information about how these things work - and how to encourage, sidestep or stop their functions. Drug design can be much faster when the relationship between structure and function tells you what area of a molecule to target. Smith will use a timeline to illustrate the traditional methods of drug development and the new ways it can be done now. 'It is very exciting work. There have been some failures, but many successes too.' A new drug to combat the flu was developed in a year or so. Smith will tell us how. He will also highlight drugs developed to combat HIV, Tuberculosis, hypertension and Anthrax.

  19. A novel inert crystal delivery medium for serial femtosecond crystallography

    SciTech Connect (OSTI)

    Conrad, Chelsie E.; Basu, Shibom; James, Daniel; Wang, Dingjie; Schaffer, Alexander; Roy-Chowdhury, Shatabdi; Zatsepin, Nadia A.; Aquila, Andrew; Coe, Jesse; Gati, Cornelius; Hunter, Mark S.; Koglin, Jason E.; Kupitz, Christopher; Nelson, Garrett; Subramanian, Ganesh; White, Thomas A.; Zhao, Yun; Zook, James; Boutet, Sébastien; Cherezov, Vadim; Spence, John C. H.; Fromme, Raimund; Weierstall, Uwe; Fromme, Petra

    2015-06-30

    Serial femtosecond crystallography (SFX) has opened a new era in crystallography by permitting nearly damage-free, room-temperature structure determination of challenging proteins such as membrane proteins. In SFX, femtosecond X-ray free-electron laser pulses produce diffraction snapshots from nanocrystals and microcrystals delivered in a liquid jet, which leads to high protein consumption. A slow-moving stream of agarose has been developed as a new crystal delivery medium for SFX. It has low background scattering, is compatible with both soluble and membrane proteins, and can deliver the protein crystals at a wide range of temperatures down to 4°C. Using this crystal-laden agarose stream, the structure of a multi-subunit complex, phycocyanin, was solved to 2.5 Å resolution using 300 µg of microcrystals embedded into the agarose medium post-crystallization. The agarose delivery method reduces protein consumption by at least 100-fold and has the potential to be used for a diverse population of proteins, including membrane protein complexes.

  20. A novel inert crystal delivery medium for serial femtosecond crystallography

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Conrad, Chelsie E.; Basu, Shibom; James, Daniel; Wang, Dingjie; Schaffer, Alexander; Roy-Chowdhury, Shatabdi; Zatsepin, Nadia A.; Aquila, Andrew; Coe, Jesse; Gati, Cornelius; et al

    2015-06-30

    Serial femtosecond crystallography (SFX) has opened a new era in crystallography by permitting nearly damage-free, room-temperature structure determination of challenging proteins such as membrane proteins. In SFX, femtosecond X-ray free-electron laser pulses produce diffraction snapshots from nanocrystals and microcrystals delivered in a liquid jet, which leads to high protein consumption. A slow-moving stream of agarose has been developed as a new crystal delivery medium for SFX. It has low background scattering, is compatible with both soluble and membrane proteins, and can deliver the protein crystals at a wide range of temperatures down to 4°C. Using this crystal-laden agarose stream, themore » structure of a multi-subunit complex, phycocyanin, was solved to 2.5 Å resolution using 300 µg of microcrystals embedded into the agarose medium post-crystallization. The agarose delivery method reduces protein consumption by at least 100-fold and has the potential to be used for a diverse population of proteins, including membrane protein complexes.« less

  1. Identifying, studying and making good use of macromolecular crystals

    SciTech Connect (OSTI)

    Calero, Guillermo; Cohen, Aina E.; Luft, Joseph R.; Newman, Janet; Snell, Edward H.

    2014-07-25

    As technology advances, the crystal volume that can be used to collect useful X-ray diffraction data decreases. The technologies available to detect and study growing crystals beyond the optical resolution limit and methods to successfully place the crystal into the X-ray beam are discussed. Structural biology has contributed tremendous knowledge to the understanding of life on the molecular scale. The Protein Data Bank, a depository of this structural knowledge, currently contains over 100 000 protein structures, with the majority stemming from X-ray crystallography. As the name might suggest, crystallography requires crystals. As detectors become more sensitive and X-ray sources more intense, the notion of a crystal is gradually changing from one large enough to embellish expensive jewellery to objects that have external dimensions of the order of the wavelength of visible light. Identifying these crystals is a prerequisite to their study. This paper discusses developments in identifying these crystals during crystallization screening and distinguishing them from other potential outcomes. The practical aspects of ensuring that once a crystal is identified it can then be positioned in the X-ray beam for data collection are also addressed.

  2. Optical properties of MX chain materials: An extended Peierls-Hubbard model

    SciTech Connect (OSTI)

    Bishop, A.R.; Batistic, I.; Gammel, J.T.; Saxena, A.

    1991-01-01

    We describe theoretical modeling of both pure (MX) and mixed-halide (MX{sub x}X{prime}{sub 1-x}) halogen (X)-bridged transition metal (M) linear chain complexes in terms of an extended Peierls-Hubbard, tight-binding Hamiltonian with 3/4-filling of two-bands. Both inter- and intra-site electron-phonon coupling are included. Electronic (optical absorption), lattice dynamic (IR, Raman) and spin (ESR) signatures are obtained for the ground states, localized excited states produced by impurities, doping or photo-excitation -- excitons, polarons, bipolarons, solitons; and the edge states (which occur in mixed-halide crystals, e.g. PtCl{sub x}Br{sub 1-x}). Adiabatic molecular dynamics is used to explore photodecay channels in pure and impure systems for ground states as well as in the presence of pre-existing polaronic states. 12 refs., 3 figs., 1 tab.

  3. Improved ambient-pressure organic superconductor. [Bis(ethylenedithio)TTF-MX/sub 2/

    DOE Patents [OSTI]

    Williams, J.M.; Wang, Hsien-Hau; Beno, M.A.

    1985-05-29

    Disclosed is a new class of organic superconductors having the formula (ET)/sub 2/MX/sub 2/ wherein ET represents bis(ethylenedithio)-tetrathiafulvalene, M is a metal such as Au, Ag, In, Tl, Rb, Pd and the like and X is a halide. The superconductor (ET)/sub 2/AuI/sub 2/ exhibits a transition temperature of 5/sup 0/K which is high for organic superconductors.

  4. Serial femtosecond crystallography of soluble proteins in lipidic cubic phase

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Fromme, Raimund; Ishchenko, Andrii; Metz, Markus; Chowdhury, Shatabdi Roy; Basu, Shibom; Boutet, Sébastien; Fromme, Petra; White, Thomas A.; Barty, Anton; Spence, John C. H.; et al

    2015-08-04

    Serial femtosecond crystallography (SFX) at X-ray free-electron lasers (XFELs) enables high-resolution protein structure determination using micrometre-sized crystals at room temperature with minimal effects from radiation damage. SFX requires a steady supply of microcrystals intersecting the XFEL beam at random orientations. An LCP–SFX method has recently been introduced in which microcrystals of membrane proteins are grown and delivered for SFX data collection inside a gel-like membrane-mimetic matrix, known as lipidic cubic phase (LCP), using a special LCP microextrusion injector. Here, it is shown enabling a dramatic reduction in the amount of crystallized protein required for data collection compared with crystals deliveredmore » by liquid injectors. High-quality LCP–SFX data sets were collected for two soluble proteins, lysozyme and phycocyanin, using less than 0.1 mg of each protein.« less

  5. Macromolecular Crystallization with Microfluidic Free-Interface Diffusion

    SciTech Connect (OSTI)

    Segelke, B

    2005-02-24

    Fluidigm released the Topaz 1.96 and 4.96 crystallization chips in the fall of 2004. Topaz 1.96 and 4.96 are the latest evolution of Fluidigm's microfluidics crystallization technologies that enable ultra low volume rapid screening for macromolecular crystallization. Topaz 1.96 and 4.96 are similar to each other but represent a major redesign of the Topaz system and have of substantially improved ease of automation and ease of use, improved efficiency and even further reduced amount of material needed. With the release of the new Topaz system, Fluidigm continues to set the standard in low volume crystallization screening which is having an increasing impact in the field of structural genomics, and structural biology more generally. In to the future we are likely to see further optimization and increased utility of the Topaz crystallization system, but we are also likely to see further innovation and the emergence of competing technologies.

  6. Size-exclusion chromatography system for macromolecular interaction analysis

    DOE Patents [OSTI]

    Stevens, Fred J.

    1988-01-01

    A low pressure, microcomputer controlled system employing high performance liquid chromatography (HPLC) allows for precise analysis of the interaction of two reversibly associating macromolecules such as proteins. Since a macromolecular complex migrates faster than its components during size-exclusion chromatography, the difference between the elution profile of a mixture of two macromolecules and the summation of the elution profiles of the two components provides a quantifiable indication of the degree of molecular interaction. This delta profile is used to qualitatively reveal the presence or absence of significant interaction or to rank the relative degree of interaction in comparing samples and, in combination with a computer simulation, is further used to quantify the magnitude of the interaction in an arrangement wherein a microcomputer is coupled to analytical instrumentation in a novel manner.

  7. Workshop: New Advances in Crystallography with Synchrotrons and X-FELs |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Stanford Synchrotron Radiation Lightsource New Advances in Crystallography with Synchrotrons and X-FELs Tuesday, October 25, 2011 - 8:00am 2011 SSRL/LCLS Annual Users Conference This workshop, part of the 2011 SSRL/LCLS Annual Users Conference, will describe resources and results from synchrotron-based micro crystallography and X-FEL-based nanocrystallography, and explore the future of these tools in producing important scientific results

  8. Macromolecular coal structure as revealed by novel diffusion tests

    SciTech Connect (OSTI)

    Peppas, N.A.; Olivares, J.; Drummond, R.; Lustig, S.

    1990-01-01

    The main goal of the present work was the elucidation of the mechanistic characteristics of dynamic transport of various penetrants (solvents) in thin sections of coals by examining their penetrant uptake, front swelling and stress development. An important objective of this work was the study of coal network structure in different thermodynamically compatible penetrants and the analysis of dynamic swelling in terms of present anomalous transport theories. Interferometry/polariscopy, surface image analysis and related techniques were used to quantify the stresses and solvent concentration profiles in these sections. Dynamic and equilibrium swelling behavior were correlated using the polar interaction contributions of the solvent solubility parameters. The penetrant front position was followed in thin coal sections as a function of time. The initial front velocity was calculated for various coals and penetrants. Our penetrant studies with thin coal section from the same coal sample but with different thickness show that within the range of 150 {mu}m to 1500{mu}m the transport mechanism of dimethyl formamide in the macromolecular coal network is non-Fickian. In fact, for the thickest samples the transport mechanism is predominately Case-II whereas in the thinner samples penetrant uptake may be diffusion-controlled. Studies in various penetrants such as acetone, cyclohexane, methanol, methyl ethyl ketone, toluene and methylene chloride indicated that penetrant transport is a non-Fickian phenomenon. Stresses and cracks were observed for transport of methylene chloride. 73 refs., 88 figs., 15 tabs.

  9. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 T, single pole) Energy range 5-16 keV (standard monochromator); 10-13 keV (multilayer) NOTE: AS OF MAY 2016, BEAMLINE 8.2.1 IS RESTRICTED TO MULTILAYER MODE UNTIL FURTHER NOTICE. Monochromator Double crystal, Si(111) Measured

  10. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 T, single pole) Energy range 5-16 keV (standard monochromator); 10-13 keV (multilayer) NOTE: AS OF MAY 2016, BEAMLINE 8.2.1 IS RESTRICTED TO MULTILAYER MODE UNTIL FURTHER NOTICE. Monochromator Double crystal, Si(111) Measured

  11. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 T, single pole) Energy range 5-16 keV (standard monochromator); 10-13 keV (multilayer) NOTE: AS OF MAY 2016, BEAMLINE 8.2.1 IS RESTRICTED TO MULTILAYER MODE UNTIL FURTHER NOTICE. Monochromator Double crystal, Si(111) Measured

  12. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 T, single pole) Energy range 5-16 keV (standard monochromator); 10-13 keV (multilayer) NOTE: AS OF MAY 2016, BEAMLINE 8.2.1 IS RESTRICTED TO MULTILAYER MODE UNTIL FURTHER NOTICE. Monochromator Double crystal, Si(111) Measured

  13. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 T, single pole) Energy range 5-16 keV (standard monochromator); 10-13 keV (multilayer) NOTE: AS OF MAY 2016, BEAMLINE 8.2.1 IS RESTRICTED TO MULTILAYER MODE UNTIL FURTHER NOTICE. Monochromator Double crystal, Si(111) Measured

  14. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 T, single pole) Energy range 5-16 keV (standard monochromator); 10-13 keV (multilayer) NOTE: AS OF MAY 2016, BEAMLINE 8.2.1 IS RESTRICTED TO MULTILAYER MODE UNTIL FURTHER NOTICE. Monochromator Double crystal, Si(111) Measured

  15. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 T, single pole) Energy range 5-16 keV (standard monochromator); 10-13 keV (multilayer) NOTE: AS OF MAY 2016, BEAMLINE 8.2.1 IS RESTRICTED TO MULTILAYER MODE UNTIL FURTHER NOTICE. Monochromator Double crystal, Si(111) Measured

  16. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 T, single pole) Energy range 5-16 keV (standard monochromator); 10-13 keV (multilayer) NOTE: AS OF MAY 2016, BEAMLINE 8.2.1 IS RESTRICTED TO MULTILAYER MODE UNTIL FURTHER NOTICE. Monochromator Double crystal, Si(111) Measured

  17. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 T, single pole) Energy range 5-16 keV (standard monochromator); 10-13 keV (multilayer) NOTE: AS OF MAY 2016, BEAMLINE 8.2.1 IS RESTRICTED TO MULTILAYER MODE UNTIL FURTHER NOTICE. Monochromator Double crystal, Si(111) Measured

  18. Systems Biology in Prokaryote - Eukaryote Symbiosis | Stanford Synchrotron

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Radiation Lightsource Systems Biology in Prokaryote - Eukaryote Symbiosis Monday, June 25, 2012 - 12:00pm SLAC, SSRL Main Conference Room, 137-322 Allen M. Orville, Brookhaven National Laboratory Frontier challenges for macromolecular crystallography (MX) now include determining structures of trapped reactive intermediates, large macromolecules and viruses, membrane proteins, protein-protein complexes, and protein-nucleic acid complexes. Although structure and function are intimately linked,

  19. Advanced Protein Characterization Facility | Argonne National Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    APCF Argonne's one-stop resource for genomic research, macromolecular crystallography, and synthetic biology More

  20. Fixed target matrix for femtosecond time-resolved and in situ serial micro-crystallography

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mueller, C.; Marx, A.; Epp, S. W.; Zhong, Y.; Kuo, A.; Balo, A. R.; Soman, J.; Schotte, F.; Lemke, H. T.; Owen, R. L.; et al

    2015-08-18

    We present a crystallography chip enabling in situ room temperature crystallography at microfocus synchrotron beamlines and X-ray free-electron laser (X-FEL) sources. Compared to other in situ approaches, we observe extremely low background and high diffraction data quality. The chip design is robust and allows fast and efficient loading of thousands of small crystals. The ability to load a large number of protein crystals, at room temperature and with high efficiency, into prescribed positions enables high throughput automated serial crystallography with microfocus synchrotron beamlines. In addition, we demonstrate the application of this chip for femtosecond time-resolved serial crystallography at the Linacmore » Coherent Light Source (LCLS, Menlo Park, California, USA). As a result, the chip concept enables multiple images to be acquired from each crystal, allowing differential detection of changes in diffraction intensities in order to obtain high signal-to-noise and fully exploit the time resolution capabilities of XFELs.« less

  1. Effective tight-binding model for MX2 under electric and magnetic fields

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Shanavas, Kavungal Veedu; Satpathy, S.

    2015-06-15

    We present a systematic method for developing a five band Hamiltonian for the metal d orbitals that can be used to study the effect of electric and magnetic fields on multilayer MX2 (M=Mo,W and X=S,Se) systems. On a hexagonal lattice of d orbitals, the broken inversion symmetry of the monolayers is incorporated via fictitious s orbitals at the chalcogenide sites. A tight-binding Hamiltonian is constructed and then downfolded to get effective d orbital overlap parameters using quasidegenerate perturbation theory. The steps to incorporate the effects of multiple layers, external electric and magnetic fields are also detailed. We find that anmore » electric field produces a linear-k Rashba splitting around the Γ point, while a magnetic field removes the valley pseudospin degeneracy at the ±K points. Lastly, our model provides a simple tool to understand the recent experiments on electric and magnetic control of valley pseudospin in monolayer dichalcogendies.« less

  2. Serial time-resolved crystallography of photosystem II using a femtosecond

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    X-ray laser Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser Authors: Kupitz, Christopher; Basu, Shibom; Grotjohann, Ingo; Fromme, Raimund; Zatsepin, Nadia A.; Rendek, Kimberly N.; Hunter, Mark; Shoeman, Robert L.; White, Thomas A.; Wang, Dingjie; James, Daniel; Yang, Jay-How; Cobb, Danielle E.; Brenda, Reeder; Raymond, G. Sierra; Liu, Haiguang; Barty, Anton; Aquila, Andrew L.; Deponte, Daniel; Kirian, Richard A.; Bari, Sadia; Bergkamp, Jesse J.;

  3. System and method for forming synthetic protein crystals to determine the conformational structure by crystallography

    DOE Patents [OSTI]

    Craig, G.D.; Glass, R.; Rupp, B.

    1997-01-28

    A method is disclosed for forming synthetic crystals of proteins in a carrier fluid by use of the dipole moments of protein macromolecules that self-align in the Helmholtz layer adjacent to an electrode. The voltage gradients of such layers easily exceed 10{sup 6}V/m. The synthetic protein crystals are subjected to x-ray crystallography to determine the conformational structure of the protein involved. 2 figs.

  4. System and method for forming synthetic protein crystals to determine the conformational structure by crystallography

    DOE Patents [OSTI]

    Craig, George D.; Glass, Robert; Rupp, Bernhard

    1997-01-01

    A method for forming synthetic crystals of proteins in a carrier fluid by use of the dipole moments of protein macromolecules that self-align in the Helmholtz layer adjacent to an electrode. The voltage gradients of such layers easily exceed 10.sup.6 V/m. The synthetic protein crystals are subjected to x-ray crystallography to determine the conformational structure of the protein involved.

  5. Effects of Macromolecular Crowding on the Structure of a Protein Complex

    SciTech Connect (OSTI)

    Rajapaksha Mudalige, Ajith Rathnaweera [ORNL; Stanley, Christopher B [ORNL; Todd, Brian [ORNL

    2015-01-01

    Macromolecular crowding can alter the structure and function of biological macromolecules. We used small angle scattering (SAS) to measure the change in size of a protein complex, superoxide dismutase (SOD), induced by macromolecular crowding. Crowding was induced using 400 MW polyethylene glycol (PEG), triethylene glycol (TEG), methyl- -glucoside ( -MG) and trimethylamine N-oxide (TMAO). Parallel small angle neutron scattering (SANS) and small angle x-ray scattering (SAXS) allowed us to unambiguously attribute apparent changes in radius of gyration to changes in the structure of SOD. For a 40% PEG solution, we find that the volume of SOD was reduced by 9%. Considering the osmotic pressure due to PEG, this deformation corresponds to a highly compressible structure. SAXS done in the presence of TEG suggests that for further deformation beyond a 9% decrease in volume the resistance to deformation may increase dramatically.

  6. Combining Electron Crystallography and X-ray Crystallography to Study the MlotiK1 Cyclic Nucleotide-Regulated Potassium Channel

    SciTech Connect (OSTI)

    Clayton, G.; Aller, S; Wang, J; Unger, V; Morais-Cabral, J

    2009-01-01

    We have recently reported the X-ray structure of the cyclic nucleotide-regulated potassium channel, MlotiK1. Here we describe the application of both electron and X-ray crystallography to obtain high quality crystals. We suggest that the combined application of these techniques provides a useful strategy for membrane protein structure determination. We also present negative stain projection and cryo-data projection maps. These maps provide new insights about the properties of the MlotiK1 channel. In particular, a comparison of a 9 {angstrom} cryo-data projection with calculated model maps strongly suggests that there is a very weak interaction between the pore and the S1-S4 domains of this 6 TM tetrameric cation channel and that the S1-S4 domains can adopt multiple orientations relative to the pore.

  7. In cellulo serial crystallography of alcohol oxidase crystals inside yeast cells

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Jakobi, Arjen J.; Passon, Daniel M.; Knoops, Kevin; Stellato, Francesco; Liang, Mengning; White, Thomas A.; Seine, Thomas; Messerschmidt, Marc; Chapman, Henry N.; Wilmanns, Matthias

    2016-03-01

    The possibility of using femtosecond pulses from an X-ray free-electron laser to collect diffraction data from protein crystals formed in their native cellular organelle has been explored. X-ray diffraction of submicrometre-sized alcohol oxidase crystals formed in peroxisomes within cells of genetically modified variants of the methylotrophic yeast Hansenula polymorpha is reported and characterized. Furthermore, the observations are supported by synchrotron radiation-based powder diffraction data and electron microscopy. Based on these findings, the concept of in cellulo serial crystallography on protein targets imported into yeast peroxisomes without the need for protein purification as a requirement for subsequent crystallization is outlined.

  8. Raster-scanning serial protein crystallography using micro- and nano-focused synchrotron beams

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Coquelle, Nicolas; Brewster, Aaron S.; Kapp, Ulrike; Shilova, Anastasya; Weinhausen, Britta; Burghammer, Manfred; Colletier, Jacques -Philippe

    2015-04-25

    High-resolution structural information was obtained from lysozyme microcrystals (20 µm in the largest dimension) using raster-scanning serial protein crystallography on micro- and nano-focused beamlines at the ESRF. Data were collected at room temperature (RT) from crystals sandwiched between two silicon nitride wafers, thereby preventing their drying, while limiting background scattering and sample consumption. In order to identify crystal hits, new multi-processing and GUI-driven Python-based pre-analysis software was developed, named NanoPeakCell, that was able to read data from a variety of crystallographic image formats. Further data processing was carried out using CrystFEL, and the resultant structures were refined to 1.7 Åmore » resolution. The data demonstrate the feasibility of RT raster-scanning serial micro- and nano-protein crystallography at synchrotrons and validate it as an alternative approach for the collection of high-resolution structural data from micro-sized crystals. Advantages of the proposed approach are its thriftiness, its handling-free nature, the reduced amount of sample required, the adjustable hit rate, the high indexing rate and the minimization of background scattering.« less

  9. Fixed target matrix for femtosecond time-resolved and in situ serial micro-crystallography

    SciTech Connect (OSTI)

    Mueller, C.; Marx, A.; Epp, S. W.; Zhong, Y.; Kuo, A.; Balo, A. R.; Soman, J.; Schotte, F.; Lemke, H. T.; Owen, R. L.; Pai, E. F.; Pearson, A. R.; Olson, J. S.; Anfinrud, P. A.; Ernst, O. P.; Miller, R. J. Dwayne

    2015-08-18

    We present a crystallography chip enabling in situ room temperature crystallography at microfocus synchrotron beamlines and X-ray free-electron laser (X-FEL) sources. Compared to other in situ approaches, we observe extremely low background and high diffraction data quality. The chip design is robust and allows fast and efficient loading of thousands of small crystals. The ability to load a large number of protein crystals, at room temperature and with high efficiency, into prescribed positions enables high throughput automated serial crystallography with microfocus synchrotron beamlines. In addition, we demonstrate the application of this chip for femtosecond time-resolved serial crystallography at the Linac Coherent Light Source (LCLS, Menlo Park, California, USA). As a result, the chip concept enables multiple images to be acquired from each crystal, allowing differential detection of changes in diffraction intensities in order to obtain high signal-to-noise and fully exploit the time resolution capabilities of XFELs.

  10. Crystallography Without Crystals: Determining the Structure of Individual Biological Molecules and Nanoparticles

    ScienceCinema (OSTI)

    Ourmazd, Abbas [University of Wisconsin, Milwaukee, Wisconsin, USA

    2010-01-08

    Ever shattered a valuable vase into 10 to the 6th power pieces and tried to reassemble it under a light providing a mean photon count of 10 minus 2 per detector pixel with shot noise? If you can do that, you can do single-molecule crystallography. This talk will outline how this can be done in principle. In more technical terms, the talk will describe how the combination of scattering physics and Bayesian algorithms can be used to reconstruct the 3-D diffracted intensity distribution from a collection of individual 2-D diffiraction patterns down to a mean photon count of 10 minus 2 per pixel, the signal level anticipated from the Linac Coherent Light Source, and hence determine the structure of individual macromolecules and nanoparticles.

  11. A functional role of Rv1738 in Mycobacterium tuberculosis persistence suggested by racemic protein crystallography

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bunker, Richard D.; Mandal, Kalyaneswar; Bashiri, Ghader; Chaston, Jessica J.; Pentelute, Bradley L.; Lott, J. Shaun; Kent, Stephen B. H.; Baker, Edward N.

    2015-04-07

    Racemic protein crystallography was used to determine the X-ray structure of the predicted Mycobacterium tuberculosis protein Rv1738, which had been completely recalcitrant to crystallization in its natural L-form. Native chemical ligation was used to synthesize both L-protein and D-protein enantiomers of Rv1738. Crystallization of the racemic {D-protein + L-protein} mixture was immediately successful. The resulting crystals diffracted to high resolution and also enabled facile structure determination because of the quantized phases of the data from centrosymmetric crystals. The X-ray structure of Rv1738 revealed striking similarity with bacterial hibernation factors, despite minimal sequence similarity. As a result, we predict that Rv1738,more » which is highly up-regulated in conditions that mimic the onset of persistence, helps trigger dormancy by association with the bacterial ribosome.« less

  12. Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Keedy, Daniel A.; Kenner, Lillian R.; Warkentin, Matthew; Woldeyes, Rahel A.; Hopkins, Jesse B.; Thompson, Michael C.; Brewster, Aaron S.; Van Benschoten, Andrew H.; Baxter, Elizabeth L.; Uervirojnangkoorn, Monarin; et al

    2015-09-30

    Determining the interconverting conformations of dynamic proteins in atomic detail is a major challenge for structural biology. Conformational heterogeneity in the active site of the dynamic enzyme cyclophilin A (CypA) has been previously linked to its catalytic function, but the extent to which the different conformations of these residues are correlated is unclear. Here we compare the conformational ensembles of CypA by multitemperature synchrotron crystallography and fixed-target X-ray free-electron laser (XFEL) crystallography. The diffraction-before-destruction nature of XFEL experiments provides a radiation-damage-free view of the functionally important alternative conformations of CypA, confirming earlier synchrotron-based results. We monitored the temperature dependences ofmore » these alternative conformations with eight synchrotron datasets spanning 100-310 K. Multiconformer models show that many alternative conformations in CypA are populated only at 240 K and above, yet others remain populated or become populated at 180 K and below. These results point to a complex evolution of conformational heterogeneity between 180-–240 K that involves both thermal deactivation and solvent-driven arrest of protein motions in the crystal. The lack of a single shared conformational response to temperature within the dynamic active-site network provides evidence for a conformation shuffling model, in which exchange between rotamer states of a large aromatic ring in the middle of the network shifts the conformational ensemble for the other residues in the network. Together, our multitemperature analyses and XFEL data motivate a new generation of temperature- and time-resolved experiments to structurally characterize the dynamic underpinnings of protein function.« less

  13. Parallel macromolecular delivery and biochemical/electrochemical interface to cells employing nanostructures

    DOE Patents [OSTI]

    McKnight, Timothy E; Melechko, Anatoli V; Griffin, Guy D; Guillorn, Michael A; Merkulov, Vladimir L; Simpson, Michael L

    2015-03-31

    Systems and methods are described for parallel macromolecular delivery and biochemical/electrochemical interface to whole cells employing carbon nanostructures including nanofibers and nanotubes. A method includes providing a first material on at least a first portion of a first surface of a first tip of a first elongated carbon nanostructure; providing a second material on at least a second portion of a second surface of a second tip of a second elongated carbon nanostructure, the second elongated carbon nanostructure coupled to, and substantially parallel to, the first elongated carbon nanostructure; and penetrating a boundary of a biological sample with at least one member selected from the group consisting of the first tip and the second tip.

  14. Beamline 4.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4.2.2 Print Molecular Biology Consortium Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend Energy range 5,500-16,000eV Monochromator Rosenbaum-Rock Si(111) sagitally focused monochromator Calculated flux (1.9 GeV, 400 mA) 2.5 x 1011 photons/s at 12 keV Resolving power (E/ΔE) 7,000 with Si(111) crystals Endstations Minihutch Detectors

  15. Beamline 4.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4.2.2 Print Molecular Biology Consortium Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend Energy range 5,500-16,000eV Monochromator Rosenbaum-Rock Si(111) sagitally focused monochromator Calculated flux (1.9 GeV, 400 mA) 2.5 x 1011 photons/s at 12 keV Resolving power (E/ΔE) 7,000 with Si(111) crystals Endstations Minihutch Detectors

  16. Beamline 4.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4.2.2 Print Molecular Biology Consortium Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend Energy range 5,500-16,000eV Monochromator Rosenbaum-Rock Si(111) sagitally focused monochromator Calculated flux (1.9 GeV, 400 mA) 2.5 x 1011 photons/s at 12 keV Resolving power (E/ΔE) 7,000 with Si(111) crystals Endstations Minihutch Detectors

  17. Beamline 4.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4.2.2 Print Molecular Biology Consortium Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend Energy range 5,500-16,000eV Monochromator Rosenbaum-Rock Si(111) sagitally focused monochromator Calculated flux (1.9 GeV, 400 mA) 2.5 x 1011 photons/s at 12 keV Resolving power (E/ΔE) 7,000 with Si(111) crystals Endstations Minihutch Detectors

  18. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    8.2.2 Beamline 8.2.2 Print Tuesday, 20 October 2009 08:54 Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot

  19. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot size at sample (FWHM) 100 µm Endstations Minihutch

  20. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot size at sample (FWHM) 100 µm Endstations Minihutch

  1. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot size at sample (FWHM) 100 µm Endstations Minihutch

  2. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot size at sample (FWHM) 100 µm Endstations Minihutch

  3. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot size at sample (FWHM) 100 µm Endstations Minihutch

  4. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot size at sample (FWHM) 100 µm Endstations Minihutch

  5. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Beamline 8.2.2 Print Tuesday, 20 October 2009 08:54 Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot size

  6. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot size at sample (FWHM) 100 µm Endstations Minihutch

  7. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 tesla, single pole) Energy range 5-17 keV (1% max flux) Monochromator Double flat crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 2.5 x 1011 at 11 keV Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0 (h) x 0.35 (v) mrad Endstations Minihutch Detectors 3 x 3

  8. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 tesla, single pole) Energy range 5-17 keV (1% max flux) Monochromator Double flat crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 2.5 x 1011 at 11 keV Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0 (h) x 0.35 (v) mrad Endstations Minihutch Detectors 3 x 3

  9. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    3.1 Print Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 tesla, single pole) Energy range 5-17 keV (1% max flux) Monochromator Double flat crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 2.5 x 1011 at 11 keV Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0 (h) x 0.35 (v) mrad Endstations Minihutch Detectors 3 x 3

  10. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 tesla, single pole) Energy range 5-17 keV (1% max flux) Monochromator Double flat crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 2.5 x 1011 at 11 keV Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0 (h) x 0.35 (v) mrad Endstations Minihutch Detectors 3 x 3

  11. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 tesla, single pole) Energy range 5-17 keV (1% max flux) Monochromator Double flat crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 2.5 x 1011 at 11 keV Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0 (h) x 0.35 (v) mrad Endstations Minihutch Detectors 3 x 3

  12. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    8.3.1 Beamline 8.3.1 Print Tuesday, 20 October 2009 08:55 Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 tesla, single pole) Energy range 5-17 keV (1% max flux) Monochromator Double flat crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 2.5 x 1011 at 11 keV Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0 (h) x

  13. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 tesla, single pole) Energy range 5-17 keV (1% max flux) Monochromator Double flat crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 2.5 x 1011 at 11 keV Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0 (h) x 0.35 (v) mrad Endstations Minihutch Detectors 3 x 3

  14. Beamline 4.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4.2.2 Print Molecular Biology Consortium Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend Energy range 5,500-16,000eV Monochromator Rosenbaum-Rock Si(111) sagitally focused monochromator Calculated flux (1.9 GeV, 400 mA) 2.5 x 1011 photons/s at 12 keV Resolving power (E/ΔE) 7,000 with Si(111) crystals Endstations Minihutch Detectors

  15. Beamline 8.2.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Beamline 8.2.1 Print Tuesday, 20 October 2009 08:53 Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 T, single pole) Energy range 5-16 keV (standard monochromator); 10-13 keV (multilayer) NOTE: AS OF MAY 2016, BEAMLINE 8.2.1 IS RESTRICTED TO MULTILAYER MODE UNTIL FURTHER NOTICE.

  16. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Print Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot size at sample (FWHM) 100 µm Endstations Minihutch

  17. Beamline 8.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Beamline 8.2.2 Print Tuesday, 20 October 2009 08:54 Berkeley Center for Structural Biology (BCSB) Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography (MX) GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend (5.0 T, single pole) Energy range 5-16 keV Monochromator Double crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 3.0 x 1011 photons/sec Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0(h) x 0.5(v) mrad Measured spot size

  18. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 tesla, single pole) Energy range 5-17 keV (1% max flux) Monochromator Double flat crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 2.5 x 1011 at 11 keV Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0 (h) x 0.35 (v) mrad Endstations Minihutch Detectors 3 x 3

  19. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 tesla, single pole) Energy range 5-17 keV (1% max flux) Monochromator Double flat crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 2.5 x 1011 at 11 keV Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0 (h) x 0.35 (v) mrad Endstations Minihutch Detectors 3 x 3

  20. Beamline 8.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    8.3.1 Beamline 8.3.1 Print Tuesday, 20 October 2009 08:55 Multiple-wavelength anomalous diffraction (MAD) and macromolecular crystallography (MX) Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Superbend magnet (5.0 tesla, single pole) Energy range 5-17 keV (1% max flux) Monochromator Double flat crystal, Si(111) Measured flux (1.9 GeV, 400 mA) 2.5 x 1011 at 11 keV Resolving power (E/ΔE) 7,000 Divergence (max at sample) 3.0 (h) x

  1. Administered activity and metastatic cure probability during radioimmunotherapy of ovarian cancer in nude mice with {sup 211}At-MX35 F(ab'){sub 2}

    SciTech Connect (OSTI)

    Elgqvist, Joergen . E-mail: jorgen.elgqvist@radfys.gu.se; Andersson, Hakan; Bernhardt, Peter; Baeck, Tom; Claesson, Ingela; Hultborn, Ragnar; Jensen, Holger; Johansson, Bengt R.; Lindegren, Sture; Olsson, Marita; Palm, Stig; Warnhammar, Elisabet; Jacobsson, Lars

    2006-11-15

    Purpose: To elucidate the therapeutic efficacy of {alpha}-radioimmunotherapy of ovarian cancer in mice. This study: (i) estimated the minimum required activity (MRA), giving a reasonable high therapeutic efficacy; and (ii) calculated the specific energy to tumor cell nuclei and the metastatic cure probability (MCP) using various assumptions regarding monoclonal-antibody (mAb) distribution in measured tumors. The study was performed using the {alpha}-particle emitter Astatine-211 ({sup 211}At) labeled to the mAb MX35 F(ab'){sub 2}. Methods and Materials: Animals were inoculated intraperitoneally with {approx}1 x 10{sup 7} cells of the cell line NIH:OVCAR-3. Four weeks later animals were treated with 25, 50, 100, or 200 kBq {sup 211}At-MX35 F(ab'){sub 2} (n = 74). Another group of animals was treated with a nonspecific mAb: 100 kBq {sup 211}At-Rituximab F(ab'){sub 2} (n = 18). Eight weeks after treatment the animals were sacrificed and presence of macro- and microscopic tumors and ascites was determined. An MCP model was developed and compared with the experimentally determined tumor-free fraction (TFF). Results: When treatment was given 4 weeks after cell inoculation, the TFFs were 25%, 22%, 50%, and 61% after treatment with 25, 50, 100, or 200 kBq {sup 211}At-MX35 F(ab'){sub 2}, respectively, the specific energy to irradiated cell nuclei varying between {approx}2 and {approx}400 Gy. Conclusion: As a significant increase in the therapeutic efficacy was observed between the activity levels of 50 and 100 kBq (TFF increase from 22% to 50%), the conclusion was that the MRA is {approx}100 kBq {sup 211}At-MX35 F(ab'){sub 2}. MCP was most consistent with the TFF when assuming a diffusion depth of 30 {mu}m of the mAbs in the tumors.

  2. JBLULCE

    Energy Science and Technology Software Center (OSTI)

    002719MLTPL00 JBlulce Data Acquisition Software for Macromolecular Crystallography http://www.gmca.anl.gov/jbluice-epics/

  3. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    Alexander (Alexander Wlodawer) - Macromolecular Crystallography Laboratory, National Cancer Institute Wolf, Martin (Martin Wolf) - Fachbereich Physik, Freie Universitt Berlin ...

  4. Goniometer-based femtosecond crystallography with X-ray free electron lasers

    SciTech Connect (OSTI)

    Cohen, Aina E.; Soltis, S. Michael; Gonzlez, Ana; Aguila, Laura; Alonso-Mori, Roberto; Barnes, Christopher O.; Baxter, Elizabeth L.; Brehmer, Winnie; Brewster, Aaron S.; Brunger, Axel T.; Calero, Guillermo; Chang, Joseph F.; Chollet, Matthieu; Ehrensberger, Paul; Eriksson, Thomas L.; Feng, Yiping; Hattne, Johan; Hedman, Britt; Hollenbeck, Michael; Holton, James M.; Keable, Stephen; Kobilka, Brian K.; Kovaleva, Elena G.; Kruse, Andrew C.; Lemke, Henrik T.; Lin, Guowu; Lyubimov, Artem Y.; Manglik, Aashish; Mathews, Irimpan I.; McPhillips, Scott E.; Nelson, Silke; Peters, John W.; Sauter, Nicholas K.; Smith, Clyde A.; Song, Jinhu; Stevenson, Hilary P.; Tsai, Yingssu; Uervirojnangkoorn, Monarin; Vinetsky, Vladimir; Wakatsuki, Soichi; Weis, William I.; Zadvornyy, Oleg A.; Zeldin, Oliver B.; Zhu, Diling; Hodgson, Keith O.

    2014-10-31

    The emerging method of femtosecond crystallography (FX) may extend the diffraction resolution accessible from small radiation-sensitive crystals and provides a means to determine catalytically accurate structures of acutely radiation-sensitive metalloenzymes. Automated goniometer-based instrumentation developed for use at the Linac Coherent Light Source enabled efficient and flexible FX experiments to be performed on a variety of sample types. In the case of rod-shaped Cpl hydrogenase crystals, only five crystals and about 30 min of beam time were used to obtain the 125 still diffraction patterns used to produce a 1.6- resolution electron density map. With smaller crystals, high-density grids were used to increase sample throughput; 930 myoglobin crystals mounted at random orientation inside 32 grids were exposed, demonstrating the utility of this approach. Screening results from cryocooled crystals of ?2-adrenoreceptor and an RNA polymerase II complex indicate the potential to extend the diffraction resolution obtainable from very radiation-sensitive samples beyond that possible with undulator-based synchrotron sources.

  5. Goniometer-based femtosecond crystallography with X-ray free electron lasers

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Cohen, Aina E.; Soltis, S. Michael; González, Ana; Aguila, Laura; Alonso-Mori, Roberto; Barnes, Christopher O.; Baxter, Elizabeth L.; Brehmer, Winnie; Brewster, Aaron S.; Brunger, Axel T.; et al

    2014-10-31

    The emerging method of femtosecond crystallography (FX) may extend the diffraction resolution accessible from small radiation-sensitive crystals and provides a means to determine catalytically accurate structures of acutely radiation-sensitive metalloenzymes. Automated goniometer-based instrumentation developed for use at the Linac Coherent Light Source enabled efficient and flexible FX experiments to be performed on a variety of sample types. In the case of rod-shaped Cpl hydrogenase crystals, only five crystals and about 30 min of beam time were used to obtain the 125 still diffraction patterns used to produce a 1.6-Å resolution electron density map. With smaller crystals, high-density grids were usedmore » to increase sample throughput; 930 myoglobin crystals mounted at random orientation inside 32 grids were exposed, demonstrating the utility of this approach. Screening results from cryocooled crystals of β2-adrenoreceptor and an RNA polymerase II complex indicate the potential to extend the diffraction resolution obtainable from very radiation-sensitive samples beyond that possible with undulator-based synchrotron sources.« less

  6. Protein kinase A catalytic subunit primed for action: Time-lapse crystallography of Michaelis complex formation

    SciTech Connect (OSTI)

    Das, Amit; Gerlits, Oksana O.; Parks, Jerry M.; Langan, Paul; Kovalevskyi, Andrey Y.; Heller, William T.

    2015-11-12

    The catalytic subunit of the cyclic AMP-dependent protein kinase A (PKAc) catalyzes the transfer of the γ-phosphate of bound Mg2ATP to a serine or threonine residue of a protein substrate. Here, time-lapse X-ray crystallography was used to capture a series of complexes of PKAc with an oligopeptide substrate and unreacted Mg2ATP, including the Michaelis complex, that reveal important geometric rearrangements in and near the active site preceding the phosphoryl transfer reaction. Contrary to the prevailing view, Mg2+ binds first to the M1 site as a complex with ATP and is followed by Mg2+ binding to the M2 site. Furthermore, the target serine hydroxyl of the peptide substrate rotates away from the active site toward the bulk solvent, which breaks the hydrogen bond with D166. In conclusion, the serine hydroxyl of the substrate rotates back toward D166 to form the Michaelis complex with the active site primed for phosphoryl transfer.

  7. Protein kinase A catalytic subunit primed for action: Time-lapse crystallography of Michaelis complex formation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Das, Amit; Gerlits, Oksana O.; Parks, Jerry M.; Langan, Paul; Kovalevskyi, Andrey Y.; Heller, William T.

    2015-11-12

    The catalytic subunit of the cyclic AMP-dependent protein kinase A (PKAc) catalyzes the transfer of the γ-phosphate of bound Mg2ATP to a serine or threonine residue of a protein substrate. Here, time-lapse X-ray crystallography was used to capture a series of complexes of PKAc with an oligopeptide substrate and unreacted Mg2ATP, including the Michaelis complex, that reveal important geometric rearrangements in and near the active site preceding the phosphoryl transfer reaction. Contrary to the prevailing view, Mg2+ binds first to the M1 site as a complex with ATP and is followed by Mg2+ binding to the M2 site. Furthermore, themore » target serine hydroxyl of the peptide substrate rotates away from the active site toward the bulk solvent, which breaks the hydrogen bond with D166. In conclusion, the serine hydroxyl of the substrate rotates back toward D166 to form the Michaelis complex with the active site primed for phosphoryl transfer.« less

  8. Indexing amyloid peptide diffraction from serial femtosecond crystallography: New algorithms for sparse patterns

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Brewster, Aaron S.; Sawaya, Michael R.; Rodriguez, Jose; Hattne, Johan; Echols, Nathaniel; McFarlane, Heather T.; Cascio, Duilio; Adams, Paul D.; Eisenberg, David S.; Sauter, Nicholas K.

    2015-01-23

    Still diffraction patterns from peptide nanocrystals with small unit cells are challenging to index using conventional methods owing to the limited number of spots and the lack of crystal orientation information for individual images. New indexing algorithms have been developed as part of theComputational Crystallography Toolbox(cctbx) to overcome these challenges. Accurate unit-cell information derived from an aggregate data set from thousands of diffraction patterns can be used to determine a crystal orientation matrix for individual images with as few as five reflections. These algorithms are potentially applicable not only to amyloid peptides but also to any set of diffraction patternsmore » with sparse properties, such as low-resolution virus structures or high-throughput screening of still images captured by raster-scanning at synchrotron sources. As a proof of concept for this technique, successful integration of X-ray free-electron laser (XFEL) data to 2.5 Å resolution for the amyloid segment GNNQQNY from the Sup35 yeast prion is presented.« less

  9. Polydimethylsiloxane as a Macromolecular Additive for Enhanced Performance of Molecular Bulk Heterojunction Organic Solar Cells

    SciTech Connect (OSTI)

    Graham, Kenneth R.; Mei, Jianguo; Stalder, Romain; Shim, Jae Won; Cheun, Hyeunseok; Steffy, Fred; So, Franky; Kippelen, Bernard; Reynolds, John R.

    2011-03-15

    The effect of the macromolecular additive, polydimethylsiloxane (PDMS), on the performance of solution processed molecular bulk heterojunction solar cells is investigated, and the addition of PDMS is shown to improve device power conversion efficiency by ~70% and significantly reduce cell-to-cell variation, from a power conversion efficiency of 1.25 0.37% with no PDMS to 2.16 0.09% upon the addition of 0.1 mg/mL PDMS to the casting solution. The cells are based on a thiophene and isoindigo containing oligomer as the electron donor and [6,6]-phenyl-C61 butyric acid methyl ester (PC61BM) as the electron acceptor. PDMS is shown to have a strong influence on film morphology, with a significant decrease in film roughness and feature size observed. The morphology change leads to improved performance parameters, most notably an increase in the short circuit current density from 4.3 to 6.8 mA/cm2 upon addition of 0.1 mg/mL PDMS. The use of PDMS is of particular interest, as this additive appears frequently as a lubricant in plastic syringes commonly used in device fabrication; therefore, PDMS may unintentionally be incorporated into device active layers.

  10. Using support vector machines to improve elemental ion identification in macromolecular crystal structures

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Morshed, Nader; Echols, Nathaniel; Adams, Paul D.

    2015-04-25

    In the process of macromolecular model building, crystallographers must examine electron density for isolated atoms and differentiate sites containing structured solvent molecules from those containing elemental ions. This task requires specific knowledge of metal-binding chemistry and scattering properties and is prone to error. A method has previously been described to identify ions based on manually chosen criteria for a number of elements. Here, the use of support vector machines (SVMs) to automatically classify isolated atoms as either solvent or one of various ions is described. Two data sets of protein crystal structures, one containing manually curated structures deposited with anomalousmore » diffraction data and another with automatically filtered, high-resolution structures, were constructed. On the manually curated data set, an SVM classifier was able to distinguish calcium from manganese, zinc, iron and nickel, as well as all five of these ions from water molecules, with a high degree of accuracy. Additionally, SVMs trained on the automatically curated set of high-resolution structures were able to successfully classify most common elemental ions in an independent validation test set. This method is readily extensible to other elemental ions and can also be used in conjunction with previous methods based on a priori expectations of the chemical environment and X-ray scattering.« less

  11. Using support vector machines to improve elemental ion identification in macromolecular crystal structures

    SciTech Connect (OSTI)

    Morshed, Nader; Echols, Nathaniel; Adams, Paul D.

    2015-04-25

    In the process of macromolecular model building, crystallographers must examine electron density for isolated atoms and differentiate sites containing structured solvent molecules from those containing elemental ions. This task requires specific knowledge of metal-binding chemistry and scattering properties and is prone to error. A method has previously been described to identify ions based on manually chosen criteria for a number of elements. Here, the use of support vector machines (SVMs) to automatically classify isolated atoms as either solvent or one of various ions is described. Two data sets of protein crystal structures, one containing manually curated structures deposited with anomalous diffraction data and another with automatically filtered, high-resolution structures, were constructed. On the manually curated data set, an SVM classifier was able to distinguish calcium from manganese, zinc, iron and nickel, as well as all five of these ions from water molecules, with a high degree of accuracy. Additionally, SVMs trained on the automatically curated set of high-resolution structures were able to successfully classify most common elemental ions in an independent validation test set. This method is readily extensible to other elemental ions and can also be used in conjunction with previous methods based on a priori expectations of the chemical environment and X-ray scattering.

  12. Prospects for Simulating Macromolecular Surfactant Chemistry at the Ocean-Atmosphere Boundary

    SciTech Connect (OSTI)

    Elliott, S.; Burrows, Susannah M.; Deal, C.; Liu, Xiaohong; Long, M.; Ogunro, O.; Russell, Lynn M.; Wingenter, O.

    2014-05-01

    Biogenic lipids and polymers are surveyed for their ability to adsorb at the water-air interfaces associated with bubbles, marine microlayers and particles in the overlying boundary layer. Representative ocean biogeochemical regimes are defined in order to estimate local concentrations for the major macromolecular classes. Surfactant equilibria and maximum excess are then derived based on a network of model compounds. Relative local coverage and upward mass transport follow directly, and specific chemical structures can be placed into regional rank order. Lipids and denatured protein-like polymers dominate at the selected locations. The assigned monolayer phase states are variable, whether assessed along bubbles or at the atmospheric spray droplet perimeter. Since oceanic film compositions prove to be irregular, effects on gas and organic transfer are expected to exhibit geographic dependence as well. Moreover, the core arguments extend across the sea-air interface into aerosol-cloud systems. Fundamental nascent chemical properties including mass to carbon ratio and density depend strongly on the geochemical state of source waters. High surface pressures may suppress the Kelvin effect, and marine organic hygroscopicities are almost entirely unconstrained. While bubble adsorption provides a well-known means for transporting lipidic or proteinaceous material into sea spray, the same cannot be said of polysaccharides. Carbohydrates tend to be strongly hydrophilic so that their excess carbon mass is low despite stacked polymeric geometries. Since sugars are abundant in the marine aerosol, gel-based mechanisms may be required to achieve uplift. Uncertainties in the surfactant logic distill to a global scale dearth of information regarding two dimensional kinetics and equilibria. Nonetheless simulations are recommended, to initiate the process of systems level quantification.

  13. Free kick instead of cross-validation in maximum-likelihood refinement of macromolecular crystal structures

    SciTech Connect (OSTI)

    Pranikar, Jure [Institute Joef Stefan, Jamova 39, 1000 Ljubljana (Slovenia); University of Primorska, (Slovenia); Turk, Duan, E-mail: dusan.turk@ijs.si [Institute Joef Stefan, Jamova 39, 1000 Ljubljana (Slovenia); Center of Excellence for Integrated Approaches in Chemistry and Biology of Proteins, (Slovenia)

    2014-12-01

    The maximum-likelihood free-kick target, which calculates model error estimates from the work set and a randomly displaced model, proved superior in the accuracy and consistency of refinement of crystal structures compared with the maximum-likelihood cross-validation target, which calculates error estimates from the test set and the unperturbed model. The refinement of a molecular model is a computational procedure by which the atomic model is fitted to the diffraction data. The commonly used target in the refinement of macromolecular structures is the maximum-likelihood (ML) function, which relies on the assessment of model errors. The current ML functions rely on cross-validation. They utilize phase-error estimates that are calculated from a small fraction of diffraction data, called the test set, that are not used to fit the model. An approach has been developed that uses the work set to calculate the phase-error estimates in the ML refinement from simulating the model errors via the random displacement of atomic coordinates. It is called ML free-kick refinement as it uses the ML formulation of the target function and is based on the idea of freeing the model from the model bias imposed by the chemical energy restraints used in refinement. This approach for the calculation of error estimates is superior to the cross-validation approach: it reduces the phase error and increases the accuracy of molecular models, is more robust, provides clearer maps and may use a smaller portion of data for the test set for the calculation of R{sub free} or may leave it out completely.

  14. DOE F 740-MX

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    BLOCK 24.F (USE TABLE BELOW TO CONVERT) 18. U.S.C., SECTION 1001, ACT OF JUNE 25, 1948; 62 STAT. 749, MAKES IT A CRIMINAL OFFENSE TO MAKE A WILLFULLY FALSE STATEMENT OR ...

  15. A functional role of Rv1738 in Mycobacterium tuberculosis persistence suggested by racemic protein crystallography

    SciTech Connect (OSTI)

    Bunker, Richard D.; Mandal, Kalyaneswar; Bashiri, Ghader; Chaston, Jessica J.; Pentelute, Bradley L.; Lott, J. Shaun; Kent, Stephen B. H.; Baker, Edward N.

    2015-04-07

    Racemic protein crystallography was used to determine the X-ray structure of the predicted Mycobacterium tuberculosis protein Rv1738, which had been completely recalcitrant to crystallization in its natural L-form. Native chemical ligation was used to synthesize both L-protein and D-protein enantiomers of Rv1738. Crystallization of the racemic {D-protein + L-protein} mixture was immediately successful. The resulting crystals diffracted to high resolution and also enabled facile structure determination because of the quantized phases of the data from centrosymmetric crystals. The X-ray structure of Rv1738 revealed striking similarity with bacterial hibernation factors, despite minimal sequence similarity. As a result, we predict that Rv1738, which is highly up-regulated in conditions that mimic the onset of persistence, helps trigger dormancy by association with the bacterial ribosome.

  16. A split-beam probe-pump-probe scheme for femtosecond time resolved protein X-ray crystallography

    SciTech Connect (OSTI)

    van Thor, Jasper J.; Madsen, Anders

    2015-01-01

    In order to exploit the femtosecond pulse duration of X-ray Free-Electron Lasers (XFEL) operating in the hard X-ray regime for ultrafast time-resolved protein crystallography experiments, critical parameters that determine the crystallographic signal-to-noise (I/σI) must be addressed. For single-crystal studies under low absorbed dose conditions, it has been shown that the intrinsic pulse intensity stability as well as mode structure and jitter of this structure, significantly affect the crystallographic signal-to-noise. Here, geometrical parameters are theoretically explored for a three-beam scheme: X-ray probe, optical pump, X-ray probe (or “probe-pump-probe”) which will allow experimental determination of the photo-induced structure factor amplitude differences, ΔF, in a ratiometric manner, thereby internally referencing the intensity noise of the XFEL source. In addition to a non-collinear split-beam geometry which separates un-pumped and pumped diffraction patterns on an area detector, applying an additional convergence angle to both beams by focusing leads to integration over mosaic blocks in the case of well-ordered stationary protein crystals. Ray-tracing X-ray diffraction simulations are performed for an example using photoactive yellow protein crystals in order to explore the geometrical design parameters which would be needed. The specifications for an X-ray split and delay instrument that implements both an offset angle and focused beams are discussed, for implementation of a probe-pump-probe scheme at the European XFEL. We discuss possible extension of single crystal studies to serial femtosecond crystallography, particularly in view of the expected X-ray damage and ablation due to the first probe pulse.

  17. A split-beam probe-pump-probe scheme for femtosecond time resolved protein X-ray crystallography

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    van Thor, Jasper J.; Madsen, Anders

    2015-01-01

    In order to exploit the femtosecond pulse duration of X-ray Free-Electron Lasers (XFEL) operating in the hard X-ray regime for ultrafast time-resolved protein crystallography experiments, critical parameters that determine the crystallographic signal-to-noise (I/σI) must be addressed. For single-crystal studies under low absorbed dose conditions, it has been shown that the intrinsic pulse intensity stability as well as mode structure and jitter of this structure, significantly affect the crystallographic signal-to-noise. Here, geometrical parameters are theoretically explored for a three-beam scheme: X-ray probe, optical pump, X-ray probe (or “probe-pump-probe”) which will allow experimental determination of the photo-induced structure factor amplitude differences, ΔF,more » in a ratiometric manner, thereby internally referencing the intensity noise of the XFEL source. In addition to a non-collinear split-beam geometry which separates un-pumped and pumped diffraction patterns on an area detector, applying an additional convergence angle to both beams by focusing leads to integration over mosaic blocks in the case of well-ordered stationary protein crystals. Ray-tracing X-ray diffraction simulations are performed for an example using photoactive yellow protein crystals in order to explore the geometrical design parameters which would be needed. The specifications for an X-ray split and delay instrument that implements both an offset angle and focused beams are discussed, for implementation of a probe-pump-probe scheme at the European XFEL. We discuss possible extension of single crystal studies to serial femtosecond crystallography, particularly in view of the expected X-ray damage and ablation due to the first probe pulse.« less

  18. Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rankovic, Milos Lj.; Giuliani, Alexandre; Milosavljevic, Aleksandar R.

    2016-02-11

    In this study, we have performed inner-shell electron impact action spectroscopy of mass and charge selected macromolecular ions. For this purpose, we have coupled a focusing electron gun with a linear quadrupole ion trap mass spectrometer. This experiment represents a proof of principle that an energy-tunable electron beam can be used in combination with radio frequency traps as an activation method in tandem mass spectrometry (MS2) and allows performing action spectroscopy. Electron impact MS2 spectra of multiply protonated ubiquitin protein ion have been recorded at incident electron energies around the carbon 1s excitation. Both MS2 and single ionization energy dependencemore » spectra are compared with literature data obtained using the soft X-ray activation conditions.« less

  19. Systematics of the temperature-dependent interplane resistivity in Ba(Fe1-xMx)₂As₂ (M=Co, Rh, Ni, and Pd)

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Tanatar, M. A.; Ni, N.; Thaler, A.; Bud’ko, S. L.; Canfield, P. C.; Prozorov, R.

    2011-07-27

    Temperature-dependent interplane resistivity ρc(T) was measured systematically as a function of transition-metal substitution in the iron-arsenide superconductors Ba(Fe1-xMx)₂As₂, M=Ni, Pd, Rh. The data are compared with the behavior found in Ba(Fe1-xCox)₂As₂, revealing resistive signatures of pseudogap. In all compounds we find resistivity crossover at a characteristic pseudogap temperature T* from nonmetallic to metallic temperature dependence on cooling. Suppression of T* proceeds very similarly in cases of Ni and Pd doping and much faster than in similar cases of Co and Rh doping. In cases of Co and Rh doping an additional minimum in the temperature-dependent ρc emerges for high dopings,more » when superconductivity is completely suppressed. These features are consistent with the existence of a charge gap covering part of the Fermi surface. The part of the Fermi surface affected by this gap is notably larger for Ni- and Pd-doped compositions than in Co- and Rh-doped compounds.« less

  20. Bent Diamond Crystals and Multilayer Based Optics at the new 5-Station Protein Crystallography Beamline 'Cassiopeia' at MAX-lab

    SciTech Connect (OSTI)

    Mammen, Christian B.; Als-Nielsen, Jens; Ursby, Thomas; Thunnissen, Marjolein

    2004-05-12

    A new 5-station beamline for protein crystallography is being commissioned at the Swedish synchrotron light source MAX-II at Lund University. Of the 2K/{gamma} = 14 mrad horizontal wiggler fan, the central 2 mrad are used and split in three parts. The central 1 mrad will be used for a station optimized for MAD experiments and on each side of the central fan, from 0.5 mrad to 1 mrad, there are two fixed energy stations using different energies of the same part of the beam. These, in total five stations, can be used simultaneously and independently for diffraction data collection. The two upstream monochromators for the side stations are meridionally bent asymmetric diamond(111) crystals in Laue transmission geometry. The monochromators for the downstream side stations are bent Ge(111) crystals in asymmetric Bragg reflection geometry. Curved multilayer mirrors inserted in the monochromatic beams provide focusing in the vertical plane. The first side station is under commissioning, and a preliminary test protein data set has been collected.

  1. Women @ Energy: Kristi Schneck | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... is dedicated to performing a cappella choral works from the Renaissance to modern times. ... radiation sensors for high energy physics and macromolecular crystallography ...

  2. SSRL30

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    users. Meeting sessions will focus on interdisciplinary applications of small angle X-ray scattering, macromolecular crystallography, microspectroscopy and diffraction, and...

  3. MitoNEET

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Macromolecular Crystallography at SSRL UCSD Press Release 2 November 2007 Potential Diabetes Drug Target summary written by Amber Dance, SLAC Communication Office Scientists...

  4. FY2003 SSRLUO Executive Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Macromolecular Crystallography Materials Chemistry SSRL Liaison Structural Molecular Biology corner corner Uwe Bergmann (Chair) SSRL, ESRD, 2575 Sand Hill Rd., Menlo Park, CA...

  5. Protein crystallography prescreen kit

    DOE Patents [OSTI]

    Segelke, Brent W.; Krupka, Heike I.; Rupp, Bernhard

    2005-07-12

    A kit for prescreening protein concentration for crystallization includes a multiplicity of vials, a multiplicity of pre-selected reagents, and a multiplicity of sample plates. The reagents and a corresponding multiplicity of samples of the protein in solutions of varying concentrations are placed on sample plates. The sample plates containing the reagents and samples are incubated. After incubation the sample plates are examined to determine which of the sample concentrations are too low and which the sample concentrations are too high. The sample concentrations that are optimal for protein crystallization are selected and used.

  6. Protein crystallography prescreen kit

    DOE Patents [OSTI]

    Segelke, Brent W.; Krupka, Heike I.; Rupp, Bernhard

    2007-10-02

    A kit for prescreening protein concentration for crystallization includes a multiplicity of vials, a multiplicity of pre-selected reagents, and a multiplicity of sample plates. The reagents and a corresponding multiplicity of samples of the protein in solutions of varying concentrations are placed on sample plates. The sample plates containing the reagents and samples are incubated. After incubation the sample plates are examined to determine which of the sample concentrations are too low and which the sample concentrations are too high. The sample concentrations that are optimal for protein crystallization are selected and used.

  7. Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: The dual role of deposited experimental data

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Terwilliger, Thomas C.; Bricogne, Gerard

    2014-09-30

    Accurate crystal structures of macromolecules are of high importance in the biological and biomedical fields. Models of crystal structures in the Protein Data Bank (PDB) are in general of very high quality as deposited. However, methods for obtaining the best model of a macromolecular structure from a given set of experimental X-ray data continue to progress at a rapid pace, making it possible to improve most PDB entries after their deposition by re-analyzing the original deposited data with more recent software. This possibility represents a very significant departure from the situation that prevailed when the PDB was created, when itmore » was envisioned as a cumulative repository of static contents. A radical paradigm shift for the PDB is therefore proposed, away from the static archive model towards a much more dynamic body of continuously improving results in symbiosis with continuously improving methods and software. These simultaneous improvements in methods and final results are made possible by the current deposition of processed crystallographic data (structure-factor amplitudes) and will be supported further by the deposition of raw data (diffraction images). It is argued that it is both desirable and feasible to carry out small-scale and large-scale efforts to make this paradigm shift a reality. Small-scale efforts would focus on optimizing structures that are of interest to specific investigators. Large-scale efforts would undertake a systematic re-optimization of all of the structures in the PDB, or alternatively the redetermination of groups of structures that are either related to or focused on specific questions. All of the resulting structures should be made generally available, along with the precursor entries, with various views of the structures being made available depending on the types of questions that users are interested in answering.« less

  8. Johann Deisenhofer, Crystallography, and Proteins

    Office of Scientific and Technical Information (OSTI)

    Johann Deisenhofer Courtesy of UT Southwestern Medical Center "Johann Deisenhofer, Ph.D. is a Professor at UT Southwestern who shared the 1988 Nobel Prize in Chemistry for...

  9. Powder Diffraction Crystallography Instructional Materials

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    to Least-squares Fitting: A mostly descriptive approach A non-rigorous introduction to linear algebra, linear and non-linear least squares and related concepts. Software...

  10. Johann Deisenhofer, Crystallography, and Proteins

    Office of Scientific and Technical Information (OSTI)

    Deisenhofer collaborated with DOE scientists on structural biology studies at the Advanced ... Malaria-resistant Mosquitoes Battle Disease with "Molecular Warhead" Argonne National ...

  11. EA-184-B MSCG MX.pdf

    Energy Savers [EERE]

  12. EA-206-B Frontera (MX).pdf

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  13. EA-247-A_Constellation_MX.pdf

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  14. EA-289-B Intercom MX.pdf

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  15. EA-336_ConocoPhillips_MX.pdf

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  16. EA-338_Shell_Energy_MX.pdf

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  17. EA-341_Photovoltaic_MX.pdf

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  18. EA-346_Credit_Suisse_MX.pdf

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  19. EA-373_EDF_MX.pdf

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  20. EA-378 CPM MX.pdf

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  1. EA-383 Pilot Power MX.pdf

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  2. EA-383 Pilot Power MX_0.pdf

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  3. EA-384 NRGPML MX.pdf

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  4. EA-386 GSEMNA - MX.pdf

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  5. EA-387 Energia Renovable (MX).pdf

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  6. EA-401 Lonestar (MX).pdf

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  7. EA-401 Lonestar (MX)_0.pdf

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  8. EA-402 ESJUS MX.pdf

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  9. EA-403 Frontera Marketing (MX).pdf

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  11. EA-406 Sempra Generation (MX).pdf

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  12. EA-413 Elan Energy MX.pdf

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  13. EA-419 MXTREP#1 (MX).pdf

    Office of Environmental Management (EM)

  14. Experimental Run Schedules for Previous Years | Stanford Synchrotron...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Run Schedules for Previous Years SPEAR Operating Maintenance Beam Line Schedule Accelerator Physics FY2015 X-ray VUV, BL13 Macromolecular Crystallography FY2014 X-ray VUV, BL13...

  15. Beamline 4.2.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Beamline 4.2.2 Beamline 4.2.2 Print Tuesday, 20 October 2009 08:31 Molecular Biology Consortium Multiple-Wavelength Anomalous Diffraction (MAD) and Macromolecular Crystallography...

  16. --No Title--

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Radiation Sources (CARS) 434-D Sector 16 HP-CAT High Pressure CAT 434-E Sector 17 IMCA-CAT Industrial Macromolecular Crystallography Association 435-A Sector 18 Bio-CAT...

  17. Women @ Energy: Jasmine Hasi | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Jasmine Hasi Women @ Energy: Jasmine Hasi March 12, 2013 - 1:23pm Addthis Dr. Jasmine Hasi is an expert in designing and fabricating silicon radiation sensors for high energy physics and macromolecular crystallography applications. Dr. Jasmine Hasi is an expert in designing and fabricating silicon radiation sensors for high energy physics and macromolecular crystallography applications. Dr. Jasmine Hasi is an expert in designing and fabricating silicon radiation sensors for high energy physics

  18. Introduction to HPC using GPUs July 11, 2013

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Article) | SciTech Connect Journal Article: Introduction to Bayesian methods in macromolecular crystallography Citation Details In-Document Search Title: Introduction to Bayesian methods in macromolecular crystallography Authors: Terwilliger, Thomas C [1] + Show Author Affiliations Los Alamos National Laboratory Publication Date: 2011-07-14 OSTI Identifier: 1082292 Report Number(s): LA-UR-11-04079; LA-UR-11-4079 DOE Contract Number: AC52-06NA25396 Resource Type: Journal Article Research Org:

  19. A national facility for biological cryo-electron microscopy

    SciTech Connect (OSTI)

    Saibil, Helen R.; Grnewald, Kay; Stuart, David I.

    2015-01-01

    This review provides a brief update on the use of cryo-electron microscopy for integrated structural biology, along with an overview of the plans for the UK national facility for electron microscopy being built at the Diamond synchrotron. Three-dimensional electron microscopy is an enormously powerful tool for structural biologists. It is now able to provide an understanding of the molecular machinery of cells, disease processes and the actions of pathogenic organisms from atomic detail through to the cellular context. However, cutting-edge research in this field requires very substantial resources for equipment, infrastructure and expertise. Here, a brief overview is provided of the plans for a UK national three-dimensional electron-microscopy facility for integrated structural biology to enable internationally leading research on the machinery of life. State-of-the-art equipment operated with expert support will be provided, optimized for both atomic-level single-particle analysis of purified macromolecules and complexes and for tomography of cell sections. The access to and organization of the facility will be modelled on the highly successful macromolecular crystallography (MX) synchrotron beamlines, and will be embedded at the Diamond Light Source, facilitating the development of user-friendly workflows providing near-real-time experimental feedback.

  20. Microcrystallization techniques for serial femtosecond crystallography...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    X-ray diffraction data are collected from a fully hydrated stream of nano- or microcrystals of biomolecules in their mother liquor using high-energy, X-ray free-electron lasers. ...

  1. Prospects for Simulating Macromolecular Surfactant Chemistry...

    Office of Scientific and Technical Information (OSTI)

    at the Ocean-Atmosphere Boundary Biogenic lipids and polymers are surveyed for their ... Lipids and denatured protein-like polymers dominate at the selected locations. The ...

  2. Improving the accuracy of macromolecular structure refinement

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    is challenging at low resolution. We compared refinement methods using synchrotron diffraction data of photosystem I at 7.4 resolution, starting from different initial models...

  3. Center for Nanophase Materials Sciences (CNMS) - Macromolecular...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Polymerization: Extensive expertise in free radical and controlled radical (ATRP, NMP, RAFT) polymerizations. Ring Opening Polymerization: Expertise in the controlled ring-opening...

  4. Continuous mutual improvement of macromolecular structure models...

    Office of Scientific and Technical Information (OSTI)

    Accurate crystal structures of macromolecules are of high importance in the biological and biomedical fields. Models of crystal structures in the Protein Data Bank (PDB) are in ...

  5. Proposal Submittal and Scheduling Procedures for Macromolecular...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    subpanel of the SSRL Proposal Review Panel (PRP) for scientific merit and rating and ... a one-time proposal extension may be submitted for review by the Proposal Review Panel. ...

  6. Schoenborn wins Bau Neutron Award

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Schoenborn wins Bau Neutron Award Schoenborn wins Bau Neutron Award The American Crystallographic Association (ACA) has selected retired Laboratory Senior Fellow Benno Schoenborn to receive the 2016 Bau Neutron Diffraction Award. August 12, 2015 Benno Schoenborn Benno Schoenborn Communications Office (505) 667-7000 Schoenborn is honored for his pioneering research in macromolecular neutron crystallography and the design and development of the neutron crystallography beamline (Protein

  7. EA-279_UNS__MX.pdf | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    9UNSMX.pdf EA-279UNSMX.pdf EA-279 PDF icon EA-279UNSMX.pdf More Documents & Publications CX-004879: Categorical Exclusion Determination ANTELOPE VALLEY SOLAR RANCH...

  8. MxEnergy Electric, Inc. (Connecticut) | Open Energy Information

    Open Energy Info (EERE)

    1-877-997-9995 Website: www.constellation.compagesmx Twitter: @constellationeg Facebook: https:www.facebook.comConstellationEnergy Outage Hotline: 1-877-997-9995...

  9. PP-304_GDD_-_WAPA__San_Luis_MX.pdf

    Energy Savers [EERE]

  10. Microbial Fuel Cell Technologies—MxCs: Can They Scale?

    Broader source: Energy.gov [DOE]

    Presentation by Bruce Logan, Penn State University, during the "Technological State of the Art" panel at the Hydrogen, Hydrocarbons, and Bioproduct Precursors from Wastewaters Workshop held March 18–19, 2015.

  11. MxEnergy Electric, Inc. (Massachusetts) | Open Energy Information

    Open Energy Info (EERE)

    Place: Massachusetts Phone Number: 1-866-237-7693 Website: www.constellation.compagesmx Twitter: @ConstellationEG Facebook: https:mbasic.facebook.comConstellationEnergy Outage...

  12. Microbial Fuel Cell Technologies--MxCs: Can They Scale?

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... cm Design: Limited by cathode area, so in this example we achieve 10 m 2 m 3 10 cm 100 cm Logan (2012) Chem. Sus. Chem. 22 MFC + AFMBR (Anaerobic Fluidized Bed Membrane Bioreactor...

  13. EA-106 Arizona Public Service (MX).pdf

    Energy Savers [EERE]

  14. EA-149 PacifiCorp (MX).pdf

    Energy Savers [EERE]

  15. EA-184-A_Morgan_Stanley_MX.pdf

    Energy Savers [EERE]

  16. EA-247-D Constellation NewEnergy (MX).pdf

    Energy Savers [EERE]

  17. EA-294-B TexMex MX.pdf

    Energy Savers [EERE]

  18. EA-318-A_AEPEP_Inc__MX.pdf

    Energy Savers [EERE]

  19. EA-318-C AEP EP MX.pdf

    Energy Savers [EERE]

  20. EA-331-A_RBS_Rescission_MX.pdf

    Energy Savers [EERE]

  1. EA-331_Royal_Bank_of_Scotland_MX.pdf

    Energy Savers [EERE]

  2. EA-336-A ConocoPhillips (MX).pdf

    Energy Savers [EERE]

  3. EA-338-A Shell Energy (MX).pdf

    Energy Savers [EERE]

  4. EA-357-A Hunt Electric Power (MX).pdf

    Energy Savers [EERE]

  5. EA-363-A Noble Americas MX.pdf

    Energy Savers [EERE]

  6. EA-375-A Rainbow Energy (MX).pdf

    Energy Savers [EERE]

  7. EA-405 Del Norte Energy (MX).pdf

    Energy Savers [EERE]

  8. EA-413 Elan Energy Svcs. (MX).pdf

    Energy Savers [EERE]

  9. EA-415 Lion Shield Energy (MX).pdf

    Energy Savers [EERE]

  10. EA-415 Lion Shield Energy (MX)_0.pdf

    Energy Savers [EERE]

  11. EA-417 Tenaska Energia de Mexico (MX).pdf

    Energy Savers [EERE]

  12. EA-48-I El Paso (MX).pdf

    Energy Savers [EERE]

  13. Microbial Electrochemical Technology (MxCs): Challenges and Opportunities

    Broader source: Energy.gov [DOE]

    Presentation by Jason Ren, University of Colorado Boulder, during the "Technological State of the Art" panel at the Hydrogen, Hydrocarbons, and Bioproduct Precursors from Wastewaters Workshop held March 18–19, 2015.

  14. MxEnergy Electric, Inc. (Pennsylvania) | Open Energy Information

    Open Energy Info (EERE)

    861 Data Utility Id 50149 This article is a stub. You can help OpenEI by expanding it. Utility Rate Schedules Grid-background.png Average Rates Residential: 0.0819kWh...

  15. SSRL HEADLINES Nov 2002

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    5 November, 2002 __________________________________________________________________________ Contents of This Issue: Science Highlight - Towards the Chemically Specific Structure of Amorphous Materials: Anomalous X-ray Scattering from a Molybdenum-Germanium Alloy U.S. Secretary of Energy Spencer Abraham Visits SLAC Critical Decision 1 Approval Moves LCLS Project Forward SLAC-DESY MOU Amped Up and Ready to Go! Organizational Changes in Macromolecular Crystallography Group User Research

  16. Workshop: New Advances in Crystallography with Synchrotrons and...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    with Synchrotrons and X-FELs Tuesday, October 25, 2011 - 8:00am 2011 SSRLLCLS Annual Users Conference This workshop, part of the 2011 SSRLLCLS Annual Users...

  17. Serial femtosecond crystallography of soluble proteins in lipidic...

    Office of Scientific and Technical Information (OSTI)

    of membrane proteins are grown and delivered for SFX data collection inside a gel-like membrane-mimetic matrix, known as lipidic cubic phase (LCP), using a special LCP...

  18. Goniometer-based femtosecond crystallography with X-ray free...

    Office of Scientific and Technical Information (OSTI)

    I. ; McPhillips, Scott E. ; Nelson, Silke ; Peters, John W. ; Sauter, Nicholas K. ; Smith, Clyde A. ; Song, Jinhu ; Stevenson, Hilary P. ; Tsai, Yingssu ; Uervirojnangkoorn,...

  19. Serial femtosecond crystallography of soluble proteins in lipidic...

    Office of Scientific and Technical Information (OSTI)

    structure determination using micrometre-sized crystals at room temperature with minimal effects from radiation damage. SFX requires a steady supply of microcrystals intersecting...

  20. Goniometer-based femtosecond crystallography with X-ray free...

    Office of Scientific and Technical Information (OSTI)

    I. ; McPhillips, Scott E. ; Nelson, Silke ; Peters, John W. ; Sauter, Nicholas K. ; Smith, Clyde A. ; Song, Jinhu ; Stevenson, Hilary P. ; Tsai, Yingssu ; Uervirojnangkoorn, ...

  1. Time-resolved serial crystallography captures high-resolution...

    Office of Scientific and Technical Information (OSTI)

    ; Srajer, Vukica ; Henning, Robert ; Schwander, Peter ; Fromme, Raimund ; Ourmazd, Abbas ; Moffat, Keith ; Van Thor, Jasper J. ; Spence, John C.H. ; Fromme, Petra ; Chapman,...

  2. Serial snapshot crystallography for materials science with SwissFEL

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dejoie, Catherine; Smeets, Stef; Baerlocher, Christian; Tamura, Nobumichi; Pattison, Philip; Abela, Rafael; McCusker, Lynne B.

    2015-04-21

    New opportunities for studying (sub)microcrystalline materials with small unit cells, both organic and inorganic, will open up when the X-ray free electron laser (XFEL) presently being constructed in Switzerland (SwissFEL) comes online in 2017. Our synchrotron-based experiments mimicking the 4%-energy-bandpass mode of the SwissFEL beam show that it will be possible to record a diffraction pattern of up to 10 randomly oriented crystals in a single snapshot, to index the resulting reflections, and to extract their intensities reliably. The crystals are destroyed with each XFEL pulse, but by combining snapshots from several sets of crystals, a complete set of datamore » can be assembled, and crystal structures of materials that are difficult to analyze otherwise will become accessible. Even with a single shot, at least a partial analysis of the crystal structure will be possible, and with 10–50 femtosecond pulses, this offers tantalizing possibilities for time-resolved studies.« less

  3. Goniometer-based femtosecond crystallography with X-ray free...

    Office of Scientific and Technical Information (OSTI)

    Brian K. ; Kovaleva, Elena G. ; Kruse, Andrew C. ; Lemke, ... W. ; Sauter, Nicholas K. ; Smith, Clyde A. ; Song, Jinhu ; Stevenson, Hilary P. ; Tsai, Yingssu ; ...

  4. Genentech Uses ALS Crystallography for Therapeutic Antibody Research

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    antibody bivalency can limit their utility against some targets due to receptor crosslinking and activation. Genentech has developed a unique one-armed antibody, onartuzumab,...

  5. Evolution of the macromolecular structure of sporopollenin during thermal degradation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bernard, S.; Benzerara, K.; Beyssac, O.; Balan, E.; G. E. Brown, Jr.

    2015-10-01

    Reconstructing the original biogeochemistry of organic microfossils requires quantifying the extent of the chemical transformations they experienced during burial and maturation processes. In the present study, fossilization experiments have been performed using modern sporopollenin chosen as an analogue for the resistant biocompounds possibly constituting the wall of many organic microfossils. Sporopollenin powder has been processed thermally under argon atmosphere at different temperatures (up to 1000 °C) for varying durations (up to 900 min). Solid residues of each experiment have been characterized using infrared, Raman and synchrotron-based XANES spectroscopies. Results indicate that significant defunctionalisation and aromatization affect the molecular structure ofmore » sporopollenin with increasing temperature. Two distinct stages of evolution with temperature are observed: in a first stage, sporopollenin experiences dehydrogenation and deoxygenation simultaneously (below 500 °C); in a second stage (above 500 °C) an increasing concentration in aromatic groups and a lateral growth of aromatic layers are observed. With increasing heating duration (up to 900 min) at a constant temperature (360 °C), oxygen is progressively lost and conjugated carbon–carbon chains or domains grow progressively, following a log-linear kinetic behavior. Based on the comparison with natural spores fossilized within metasediments which experienced intense metamorphism, we show that the present experimental simulations may not perfectly mimic natural diagenesis and metamorphism. Moreover, performing such laboratory experiments provides key insights on the processes transforming biogenic molecules into molecular fossils.« less

  6. Evolution of the macromolecular structure of sporopollenin during thermal degradation

    SciTech Connect (OSTI)

    Bernard, S.; Benzerara, K.; Beyssac, O.; Balan, E.; G. E. Brown, Jr.

    2015-10-01

    Reconstructing the original biogeochemistry of organic microfossils requires quantifying the extent of the chemical transformations they experienced during burial and maturation processes. In the present study, fossilization experiments have been performed using modern sporopollenin chosen as an analogue for the resistant biocompounds possibly constituting the wall of many organic microfossils. Sporopollenin powder has been processed thermally under argon atmosphere at different temperatures (up to 1000 °C) for varying durations (up to 900 min). Solid residues of each experiment have been characterized using infrared, Raman and synchrotron-based XANES spectroscopies. Results indicate that significant defunctionalisation and aromatization affect the molecular structure of sporopollenin with increasing temperature. Two distinct stages of evolution with temperature are observed: in a first stage, sporopollenin experiences dehydrogenation and deoxygenation simultaneously (below 500 °C); in a second stage (above 500 °C) an increasing concentration in aromatic groups and a lateral growth of aromatic layers are observed. With increasing heating duration (up to 900 min) at a constant temperature (360 °C), oxygen is progressively lost and conjugated carbon–carbon chains or domains grow progressively, following a log-linear kinetic behavior. Based on the comparison with natural spores fossilized within metasediments which experienced intense metamorphism, we show that the present experimental simulations may not perfectly mimic natural diagenesis and metamorphism. Moreover, performing such laboratory experiments provides key insights on the processes transforming biogenic molecules into molecular fossils.

  7. FY2005 SSRLUO Executive Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    5 Executive Committee corner corner Environmental Sciences Graduate Student LCLS Macromolecular Crystallography Materials Chemistry SSRL Liaison Structural Molecular Biology corner corner Juana Acrivos CSU San Jose, Chemistry, 1 Washington Square, SanJose, CA 95192-0101 Juana Acrivos has done experiments at SSRL since 1978. She is a chemist at SJSU (Professor). Her students first work at SSRL (Alan Robertson, Kevin Hathaway) showed how metal (Rb and Ba) in ammonia solutions change valence from 0

  8. FY2006 SSRLUO Executive Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    6 Executive Committee corner corner Environmental Sciences Graduate Student LCLS Macromolecular Crystallography Materials Chemistry SSRL Liaison Biospectroscopy corner corner Juana Acrivos CSU San Jose, Chemistry, 1 Washington Square, SanJose, CA 95192-0101 Juana Acrivos has done experiments at SSRL since 1978. She is a chemist at SJSU (Professor). Her students first work at SSRL (Alan Robertson, Kevin Hathaway) showed how metal (Rb and Ba) in ammonia solutions change valence from 0 (in metallic

  9. FY2008 SSRLUO Executive Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    8 Executive Committee corner corner Environmental Sciences Graduate Student LCLS Macromolecular Crystallography Materials Chemistry SSRL Liaison Biospectroscopy corner corner Joy Andrews California State University East Bay, Chemistry, 25800 Carlos Bee Blvd., Hayward, CA 94542 Professor in the Department of Chemistry and Biochemistry at California State University, East Bay, where she has taught since 1996. Her B.A. degree is in biochemistry from Barnard College, and Ph.D. in Biophysical

  10. Proposal Submittal and Scheduling Procedures for Research | Stanford

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Synchrotron Radiation Lightsource Proposal Submittal and Scheduling Procedures for Research New Proposals Standard GU Proposals Instructions for New Standard Proposals (Not LOI or Rapid Access) Tips for How to Wow Rapid Access Letter of Intent (LOI) Proposal Extension Requests X-ray/VUV Macromolecular Crystallography Beam Time Allocation/Scheduling How to Request Beam Time SSRL Access Policy SSRL Schedules Publications & Reports New Proposals SSRL operates as a dedicated synchrotron

  11. SSRL Science | Stanford Synchrotron Radiation Lightsource

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Science SSRL Science Visit our Science Highlights Archive and list of User and Staff Publications for examples of SSRL user research. Accelerator Physics Macromolecular Crystallography (SMB) Magnetic Dichroism Spectroscopy & Microscopy Materials Scattering Molecular Environmental & Interface Science Near Edge X-ray Absorption Fine Structure (NEXAFS) SAXS Materials Science Powder Diffraction Small Angle Scattering/Diffraction (SMB) Total X-ray Reflection Fluorescence (TXRF) X-ray

  12. SSRL HEADLINES April 2005

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    0 April, 2005 __________________________________________________________________________ Contents of this Issue: Science Highlight - First SPPS Results: Electro-optic Sampling and Ultra-fast Melting Science Highlight - Chemically Treated Wood Less Toxic than Feared SSRL/SLAC Hosts International FEL Conference, August 21-26, 2005 The 2005 SMB Summer School September 12-15, 2005 SSRL Users Visit Washington, DC New Developments in Macromolecular Crystallography Protein Model Building Research

  13. SSRL HEADLINES June 2011

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 June, 2011 __________________________________________________________________________ Contents of this Issue: From the Director of SSRL: Looking Ahead Science Highlight - Estimating Cr(VI) in Coal-Derived Fly-Ash Science Highlight - Staying One Step Ahead of Antibiotic Resistance Science Highlight - SSRL's Microfocus Macromolecular Crystallography Beam Line 12-2 First SSRL Pump-Probe Experiments Under Way SSRL X-rays Reveal Patterns in the Plumage of the First Birds Upcoming SSRL Events:

  14. Science Summary

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Kohen Research UI News Release SSRL Macromolecular Crystallography » Share this Article Laboratree Ologeez SciLink LabSpaces Novel Mechanism for DNA Biosynthesis in Organisms with Gene thyX could Lead to Better Antibiotics summary written by Raven Hanna Before DNA is made, the subunits composing DNA must be made. The essential process of making one of these subunits, thymidine monophosphate (TMP), was thought to be similar for most living things, but scientists recently discovered that some

  15. Science Summary

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    03, 2008 » Links Scientific Highlight Tainer Website Scripps Press Release » Share this Article Laboratree Ologeez SciLink LabSpaces Role of Specific Protein Mutations in Causing Human Disease Revealed summary written by Brad Plummer, SLAC Communication Office Scientists are one step closer to understanding a piece of the machinery involved in DNA transcription and repair, thanks to work done in part at the SSRL macromolecular crystallography Beam Line 11-1. The team, led by The Scripps

  16. Ringleader: Jay Nix, Beamline Director for the Molecular Biology Consortium

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ringleader: Jay Nix, Beamline Director for the Molecular Biology Consortium Print Jay Nix started started the user program at Beamline 4.2.2 back in 2004, shortly after the Molecular Biology Consortium built the beamline. The macromolecular crystallography beamline is a little different than most at the ALS because it's privately managed by a consortium of 10 Midwest universities that pooled their money together to build the beamline, and now continue to do so to maintain it. Nix serves about 50

  17. Ringleader: Jay Nix, Beamline Director for the Molecular Biology Consortium

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Jay Nix, Beamline Director for the Molecular Biology Consortium Print Jay Nix started started the user program at Beamline 4.2.2 back in 2004, shortly after the Molecular Biology Consortium built the beamline. The macromolecular crystallography beamline is a little different than most at the ALS because it's privately managed by a consortium of 10 Midwest universities that pooled their money together to build the beamline, and now continue to do so to maintain it. Nix serves about 50 labs,

  18. Microsoft Word - RNA_polymerase_Kornberg_04.doc

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    The Inner Workings of RNA Polymerase: How Genetic Information is Transcribed The research group of Professor Roger Kornberg of Stanford University has studied RNA polymerase II for more than 20 years. In 2000, his group solved the atomic-level structure of RNA polymerase, a macromolecular machine that transcribes genetic information, using crystallography diffraction data collected at SSRL [1]. The structure was featured on the cover of Science Magazine in the April 28, 2000 issue (Fig. 1). One

  19. Markus Alahuhta | Bioenergy | NREL

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Markus Alahuhta Markus Alahuhta Research Scientist Petri.Alahuhta@nrel.gov | 303-384-7850 Research Interests Enzymatic deconstruction of lingocellulosic biomass Renewable hydrocarbon biofuels using consolidated bioprocessing Enzyme engineering and catalytic mechanisms Macromolecular X-ray crystallography Biochemical characterization of enzymes Education Ph.D., Biochemistry, University of Oulu, Department of Biochemistry, Oulu, Finland, 2008 M.S., Biochemistry, University of Oulu, Department of

  20. Microsoft Word - TCP1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    March 2016 Structure, Inhibition and Regulation of Two-pore Channel TPC1 from Arabidopsis thaliana Using macromolecular crystallography beam lines at SSRL and the ALS scientists Alexander F. Kintzer and Robert M. Stroud at the University of California, San Francisco (UCSF) determined the structure of the first intracellular, voltage-gated, transmembrane protein ion channel, called two-pore channel 1 or TPC1, with an allosteric inhibitor Ned-19 bound to the outside of the channel. Their structure

  1. Complete Safety Training

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Complete Safety Training Print Facility Safety Training Required for ALL Users Users must register with the ALS to obtain an LBNL ID number before they can complete safety training courses. Once registered, choose the non-LDAP login and enter your LBNL ID number to begin. ALS 1001: Safety at the ALS EHS 0470: General Employee Radiation Training (GERT) Special Training Required for Some Users Laser Safety Users working with a Class 3B/4 laser EHS 0302 Macromolecular Crystallography Users

  2. Complete Safety Training

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Complete Safety Training Print Facility Safety Training Required for ALL Users Users must register with the ALS to obtain an LBNL ID number before they can complete safety training courses. Once registered, choose the non-LDAP login and enter your LBNL ID number to begin. ALS 1001: Safety at the ALS EHS 0470: General Employee Radiation Training (GERT) Special Training Required for Some Users Laser Safety Users working with a Class 3B/4 laser EHS 0302 Macromolecular Crystallography Users

  3. Profile for Thomas Charles Terwilliger

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Thomas Charles Terwilliger Profile Pages View homepages for scientists and researchers. Explore potential collaborations and project opportunities. Search the extensive range of capabilities by keyword to quickly find who and what you are looking for. submit Email Phone (505) 667-0072 Thomas Charles Terwilliger Thomas Terwilliger Expertise Follow Tom Terwilliger on: ResearchGate LinkedIn Twitter Macromolecular X-ray crystallography - Development of algorithms and software for determining crystal

  4. Stanford Synchrotron Radiation Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Extension Application for Macromolecular Crystallography Proposals Please submit via email attachment to Lisa Dunn (lisa@slac.stanford.edu) Proposal Number: Date of Extension Request: Spokesperson: 1. PROGRESS: Provide a progress report describing work accomplished at SSRL on this proposal to date (1-2 pages) 2. NEW ELEMENTS: Describe any new elements that may add interest to extending the proposal, if applicable (1-2 paragraphs) 3. FUTURE PLANS: Describe future plans or the next steps that you

  5. Stanford Synchrotron Radiation Lightsource

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Instructions for International User Shipments If, at the end of your experiment, you plan to ship samples, equipment or other scientific items from SLAC to a location outside of the U.S., please complete a Power of Attorney for Individual accounts or Group accounts and review the terms and conditions set forth below. NOTE: All EXPORTS MUST BE APPROVED BY STANFORD. DELAYS IN PROVIDING THIS INFORMATION WILL DELAY YOUR SHIPMENT. For more information on user exports, macromolecular crystallography

  6. Complete Safety Training

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Complete Safety Training Print Facility Safety Training Required for ALL Users Users must register with the ALS to obtain an LBNL ID number before they can complete safety training courses. Once registered, choose the non-LDAP login and enter your LBNL ID number to begin. ALS 1001: Safety at the ALS EHS 0470: General Employee Radiation Training (GERT) Special Training Required for Some Users Laser Safety Users working with a Class 3B/4 laser EHS 0302 Macromolecular Crystallography Users

  7. Complete Safety Training

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Complete Safety Training Print Facility Safety Training Required for ALL Users Users must register with the ALS to obtain an LBNL ID number before they can complete safety training courses. Once registered, choose the non-LDAP login and enter your LBNL ID number to begin. ALS 1001: Safety at the ALS EHS 0470: General Employee Radiation Training (GERT) Special Training Required for Some Users Laser Safety Users working with a Class 3B/4 laser EHS 0302 Macromolecular Crystallography Users

  8. Complete Safety Training

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Complete Safety Training Print Facility Safety Training Required for ALL Users Users must register with the ALS to obtain an LBNL ID number before they can complete safety training courses. Once registered, choose the non-LDAP login and enter your LBNL ID number to begin. ALS 1001: Safety at the ALS EHS 0470: General Employee Radiation Training (GERT) Special Training Required for Some Users Laser Safety Users working with a Class 3B/4 laser EHS 0302 Macromolecular Crystallography Users

  9. Complete Safety Training

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Complete Safety Training Print Facility Safety Training Required for ALL Users Users must register with the ALS to obtain an LBNL ID number before they can complete safety training courses. Once registered, choose the non-LDAP login and enter your LBNL ID number to begin. ALS 1001: Safety at the ALS EHS 0470: General Employee Radiation Training (GERT) Special Training Required for Some Users Laser Safety Users working with a Class 3B/4 laser EHS 0302 Macromolecular Crystallography Users

  10. Data Collection & Analysis Software | Stanford Synchrotron Radiation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Lightsource Collection & Analysis Software Techniques Data Collection Packages Data Analysis Packages Macromolecular Crystallography See http://smb.slac.stanford.edu/facilities/ See http://smb.slac.stanford.edu/facilities/ Materials Scattering SPEC Super X-ray Absorption Spectroscopy XAS Collect uses an X Window-based graphical user interface. It is designed to allow quick and easy XAS experimental setup and data collection, and to make optimal use of available beam time. It has many

  11. EA-373-A EDF Trading N.A (MX).pdf

    Energy Savers [EERE]

  12. On the protonation states, hydrogen bonding and catalytic mechanism of family 11 glycosidases: Direct visualization with neutrons

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Fisher, Suzanne Zoe; Graham, David E.; Hanson, Leif; Kovalevskyi, Andrii Y.; Langan, Paul; Parks, Jerry M.; Wan, Qun; Ostermann, Andreas; Schrader, Tobias

    2015-10-06

    Most enzymatic reactions involve hydrogen or proton transfer among the enzyme, substrate, and water at physiological pH. Thus, enzyme catalysis cannot be fully understood without accurate mapping of hydrogen atom positions in these macromolecular catalysts. Direct information on the location of hydrogen atoms can be obtained using neutron crystallography. We used neutron crystallography and biomolecular simulation to characterize the initial stage of the glycoside hydrolysis reaction catalyzed by a family 11 glycoside hydrolase. We provide evidence that the catalytic glutamate residue alternates between two conformations bearing different basicities, first to obtain a proton from the bulk solvent, and then tomore » deliver it to the glycosidic oxygen to initiate the hydrolysis reaction.« less

  13. FY2002 SSRLUO Executive Committee

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SSRL USERS' ORGANIZATION 2002 EXECUTIVE COMMITTEE ENVIRONMENTAL/GEOSCIENCES Satish Myneni Princeton University Geoscience 151 Guyot Hall Princeton, NJ 08544 Phone: 609-258-5848 E-mail: smyneni@princeton.edu Nicholas Pingitore University of Texas at El Paso Environmental & Geosciences El Paso, TX 79968-0555 Phone: 915-747-5754 Fax: 915-747-5073 E-mail: nick@geo.utep.edu MACROMOLECULAR CRYSTALLOGRAPHY Paul Foster(ex-officio) UCSF/Exelixis Biophysics Box 0448 San Francisco, CA 94143 Phone:

  14. Combining crystallography and EPR: crystal and solution structures of the multidomain cochaperone DnaJ

    SciTech Connect (OSTI)

    Barends, Thomas R. M., E-mail: thomas.barends@mpimf-heidelberg.mpg.de [MPI for Medical Research, Heidelberg (Germany); Brosi, Richard W. W. [Freie Universitat Berlin, Berlin (Germany); Steinmetz, Andrea; Scherer, Anna; Hartmann, Elisabeth; Eschenbach, Jessica; Lorenz, Thorsten [MPI for Medical Research, Heidelberg (Germany); Seidel, Ralf [MPI for Molecular Physiology, Dortmund (Germany); Shoeman, Robert L.; Zimmermann, Sabine [MPI for Medical Research, Heidelberg (Germany); Bittl, Robert [Freie Universitat Berlin, Berlin (Germany); Schlichting, Ilme; Reinstein, Jochen [MPI for Medical Research, Heidelberg (Germany)

    2013-08-01

    The crystal structure of the N-terminal part of T. thermophilus DnaJ unexpectedly showed an ordered GF domain and guided the design of a construct enabling the first structure determination of a complete DnaJ cochaperone molecule. By combining the crystal structures with spin-labelling EPR and cross-linking in solution, a dynamic view of this flexible molecule was developed. Hsp70 chaperones assist in a large variety of protein-folding processes in the cell. Crucial for these activities is the regulation of Hsp70 by Hsp40 cochaperones. DnaJ, the bacterial homologue of Hsp40, stimulates ATP hydrolysis by DnaK (Hsp70) and thus mediates capture of substrate protein, but is also known to possess chaperone activity of its own. The first structure of a complete functional dimeric DnaJ was determined and the mobility of its individual domains in solution was investigated. Crystal structures of the complete molecular cochaperone DnaJ from Thermus thermophilus comprising the J, GF and C-terminal domains and of the J and GF domains alone showed an ordered GF domain interacting with the J domain. Structure-based EPR spin-labelling studies as well as cross-linking results showed the existence of multiple states of DnaJ in solution with different arrangements of the various domains, which has implications for the function of DnaJ.

  15. Exposing hidden alternative backbone conformations in X-ray crystallography using qFit

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Keedy, Daniel A.; Fraser, James S.; van den Bedem, Henry; Shehu, Amarda

    2015-10-27

    Proteins must move between different conformations of their native ensemble to perform their functions. Crystal structures obtained from high-resolution X-ray diffraction data reflect this heterogeneity as a spatial and temporal conformational average. Although movement between natively populated alternative conformations can be critical for characterizing molecular mechanisms, it is challenging to identify these conformations within electron density maps. Alternative side chain conformations are generally well separated into distinct rotameric conformations, but alternative backbone conformations can overlap at several atomic positions. Our model building program qFit uses mixed integer quadratic programming (MIQP) to evaluate an extremely large number of combinations of sidechainmore » conformers and backbone fragments to locally explain the electron density. Here, we describe two major modeling enhancements to qFit: peptide flips and alternative glycine conformations. We find that peptide flips fall into four stereotypical clusters and are enriched in glycine residues at the n+1 position. The potential for insights uncovered by new peptide flips and glycine conformations is exemplified by HIV protease, where different inhibitors are associated with peptide flips in the “flap” regions adjacent to the inhibitor binding site. Our results paint a picture of peptide flips as conformational switches, often enabled by glycine flexibility, that result in dramatic local rearrangements. Our results furthermore demonstrate the power of large-scale computational analysis to provide new insights into conformational heterogeneity. Furthermore, improved modeling of backbone heterogeneity with high-resolution X-ray data will connect dynamics to the structure-function relationship and help drive new design strategies for inhibitors of biomedically important systems.« less

  16. Damage by X-rays: A Case Study for Metallo-Protein Crystallography

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    about the structure.1-4 However, at present there are serious discrepancies among the structural models for the Mn4Ca complex derived from these studies, 5 and inconsistencies...

  17. Improvements in serial femtosecond crystallography of photosystem II by optimizing crystal uniformity using microseeding procedures

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ibrahim, Mohamed; Chatterjee, Ruchira; Hellmich, Julia; Tran, Rosalie; Bommer, Martin; Yachandra, Vittal K.; Yano, Junko; Kern, Jan; Zouni, Athina

    2015-07-01

    In photosynthesis, photosystem II (PSII) is the multi-subunit membrane protein complex that catalyzes photo-oxidation of water into dioxygen through the oxygen evolving complex (OEC). To understand the water oxidation reaction, it is important to get structural information about the transient and intermediate states of the OEC in the dimeric PSII core complex (dPSIIcc). In recent times, femtosecond X-ray pulses from the free electron laser (XFEL) are being used to obtain X-ray diffraction (XRD) data of dPSIIcc microcrystals at room temperature that are free of radiation damage. In our experiments at the XFEL, we used an electrospun liquid microjet setup thatmore » requires microcrystals less than 40 μm in size. In this study, we explored various microseeding techniques to get a high yield of monodisperse uniform-sized microcrystals. Monodisperse microcrystals of dPSIIcc of uniform size were a key to improve the stability of the jet and the quality of XRD data obtained at the XFEL. This was evident by an improvement of the quality of the datasets obtained, from 6.5 Å, using crystals grown without the micro seeding approach, to 4.5 Å using crystals generated with the new method.« less

  18. The crystallography of fatigue crack initiation in Incoloy-908 and A-286 steel

    SciTech Connect (OSTI)

    Krenn, C.R. |

    1996-12-01

    Fatigue crack initiation in the austenitic Fe-Ni superalloys Incoloy-908 and A-286 is examined using local crystallographic orientation measurements. Results are consistent with sharp transgranular initiation and propagation occurring almost exclusively on {l_brace}111{r_brace} planes in Incoloy-908 but on a variety of low index planes in A-286. This difference is attributed to the influence of the semicoherent grain boundary {eta} phase in A-286. Initiation in each alloy occurred both intergranularly and transgranularly and was often associated with blocky surface oxide and carbide inclusions. Taylor factor and resolved shear stress and strain crack initiation hypotheses were tested, but despite an inconclusive suggestion of a minimum required {l_brace}111{r_brace} shear stress, none of the hypotheses were found to convincingly describe preferred initiation sites, even within the subsets of transgranular cracks apparently free from the influence of surface inclusions. Subsurface inclusions are thought to play a significant role in crack initiation. These materials have applications for use in structural conduit for high field superconducting magnets designed for fusion energy use.

  19. Exposing hidden alternative backbone conformations in X-ray crystallography using qFit

    SciTech Connect (OSTI)

    Keedy, Daniel A.; Fraser, James S.; van den Bedem, Henry; Shehu, Amarda

    2015-10-27

    Proteins must move between different conformations of their native ensemble to perform their functions. Crystal structures obtained from high-resolution X-ray diffraction data reflect this heterogeneity as a spatial and temporal conformational average. Although movement between natively populated alternative conformations can be critical for characterizing molecular mechanisms, it is challenging to identify these conformations within electron density maps. Alternative side chain conformations are generally well separated into distinct rotameric conformations, but alternative backbone conformations can overlap at several atomic positions. Our model building program qFit uses mixed integer quadratic programming (MIQP) to evaluate an extremely large number of combinations of sidechain conformers and backbone fragments to locally explain the electron density. Here, we describe two major modeling enhancements to qFit: peptide flips and alternative glycine conformations. We find that peptide flips fall into four stereotypical clusters and are enriched in glycine residues at the n+1 position. The potential for insights uncovered by new peptide flips and glycine conformations is exemplified by HIV protease, where different inhibitors are associated with peptide flips in the “flap” regions adjacent to the inhibitor binding site. Our results paint a picture of peptide flips as conformational switches, often enabled by glycine flexibility, that result in dramatic local rearrangements. Our results furthermore demonstrate the power of large-scale computational analysis to provide new insights into conformational heterogeneity. Furthermore, improved modeling of backbone heterogeneity with high-resolution X-ray data will connect dynamics to the structure-function relationship and help drive new design strategies for inhibitors of biomedically important systems.

  20. Integrated crystal mounting and alignment system for high-throughput biological crystallography

    DOE Patents [OSTI]

    Nordmeyer, Robert A.; Snell, Gyorgy P.; Cornell, Earl W.; Kolbe, William; Yegian, Derek; Earnest, Thomas N.; Jaklevic, Joseph M.; Cork, Carl W.; Santarsiero, Bernard D.; Stevens, Raymond C.

    2005-07-19

    A method and apparatus for the transportation, remote and unattended mounting, and visual alignment and monitoring of protein crystals for synchrotron generated x-ray diffraction analysis. The protein samples are maintained at liquid nitrogen temperatures at all times: during shipment, before mounting, mounting, alignment, data acquisition and following removal. The samples must additionally be stably aligned to within a few microns at a point in space. The ability to accurately perform these tasks remotely and automatically leads to a significant increase in sample throughput and reliability for high-volume protein characterization efforts. Since the protein samples are placed in a shipping-compatible layered stack of sample cassettes each holding many samples, a large number of samples can be shipped in a single cryogenic shipping container.

  1. Integrated crystal mounting and alignment system for high-throughput biological crystallography

    DOE Patents [OSTI]

    Nordmeyer, Robert A.; Snell, Gyorgy P.; Cornell, Earl W.; Kolbe, William F.; Yegian, Derek T.; Earnest, Thomas N.; Jaklevich, Joseph M.; Cork, Carl W.; Santarsiero, Bernard D.; Stevens, Raymond C.

    2007-09-25

    A method and apparatus for the transportation, remote and unattended mounting, and visual alignment and monitoring of protein crystals for synchrotron generated x-ray diffraction analysis. The protein samples are maintained at liquid nitrogen temperatures at all times: during shipment, before mounting, mounting, alignment, data acquisition and following removal. The samples must additionally be stably aligned to within a few microns at a point in space. The ability to accurately perform these tasks remotely and automatically leads to a significant increase in sample throughput and reliability for high-volume protein characterization efforts. Since the protein samples are placed in a shipping-compatible layered stack of sample cassettes each holding many samples, a large number of samples can be shipped in a single cryogenic shipping container.

  2. Improvements in serial femtosecond crystallography of photosystem II by optimizing crystal uniformity using microseeding procedures

    SciTech Connect (OSTI)

    Ibrahim, Mohamed; Chatterjee, Ruchira; Hellmich, Julia; Tran, Rosalie; Bommer, Martin; Yachandra, Vittal K.; Yano, Junko; Kern, Jan; Zouni, Athina

    2015-07-01

    In photosynthesis, photosystem II (PSII) is the multi-subunit membrane protein complex that catalyzes photo-oxidation of water into dioxygen through the oxygen evolving complex (OEC). To understand the water oxidation reaction, it is important to get structural information about the transient and intermediate states of the OEC in the dimeric PSII core complex (dPSIIcc). In recent times, femtosecond X-ray pulses from the free electron laser (XFEL) are being used to obtain X-ray diffraction (XRD) data of dPSIIcc microcrystals at room temperature that are free of radiation damage. In our experiments at the XFEL, we used an electrospun liquid microjet setup that requires microcrystals less than 40 μm in size. In this study, we explored various microseeding techniques to get a high yield of monodisperse uniform-sized microcrystals. Monodisperse microcrystals of dPSIIcc of uniform size were a key to improve the stability of the jet and the quality of XRD data obtained at the XFEL. This was evident by an improvement of the quality of the datasets obtained, from 6.5 Å, using crystals grown without the micro seeding approach, to 4.5 Å using crystals generated with the new method.

  3. Direct detection of x-rays for protein crystallography employing a thick, large area CCD

    DOE Patents [OSTI]

    Atac, Muzaffer; McKay, Timothy

    1999-01-01

    An apparatus and method for directly determining the crystalline structure of a protein crystal. The crystal is irradiated by a finely collimated x-ray beam. The interaction of the x-ray beam with the crystal produces scattered x-rays. These scattered x-rays are detected by means of a large area, thick CCD which is capable of measuring a significant number of scattered x-rays which impact its surface. The CCD is capable of detecting the position of impact of the scattered x-ray on the surface of the CCD and the quantity of scattered x-rays which impact the same cell or pixel. This data is then processed in real-time and the processed data is outputted to produce a image of the structure of the crystal. If this crystal is a protein the molecular structure of the protein can be determined from the data received.

  4. Vesicle-based method and apparatus for collecting, manipulating, and chemically processing trace macromolecular species

    DOE Patents [OSTI]

    Davalos, Rafael V.; Ellis, Christopher R. B.

    2008-03-04

    Disclosed is an apparatus and method for inserting one or several chemical or biological species into phospholipid containers that are controlled within a microfluidic network, wherein individual containers are tracked and manipulated by electric fields and wherein the contained species may be chemically processed.

  5. Vesicle-based method for collecting, manipulating, and chemically processing trace macromolecular species

    DOE Patents [OSTI]

    Davalos, Rafael V.; Ellis, Christopher R. B.

    2010-08-17

    Disclosed is an apparatus and method for inserting one or several chemical or biological species into phospholipid containers that are controlled within a microfluidic network, wherein individual containers are tracked and manipulated by electric fields and wherein the contained species may be chemically processed.

  6. Tools for macromolecular model building and refinement into electron cryo-microscopy reconstructions

    SciTech Connect (OSTI)

    Brown, Alan; Long, Fei; Nicholls, Robert A.; Toots, Jaan; Emsley, Paul; Murshudov, Garib, E-mail: garib@mrc-lmb.cam.ac.uk [MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge CB2 0QH (United Kingdom)

    2015-01-01

    A description is given of new tools to facilitate model building and refinement into electron cryo-microscopy reconstructions. The recent rapid development of single-particle electron cryo-microscopy (cryo-EM) now allows structures to be solved by this method at resolutions close to 3 . Here, a number of tools to facilitate the interpretation of EM reconstructions with stereochemically reasonable all-atom models are described. The BALBES database has been repurposed as a tool for identifying protein folds from density maps. Modifications to Coot, including new Jiggle Fit and morphing tools and improved handling of nucleic acids, enhance its functionality for interpreting EM maps. REFMAC has been modified for optimal fitting of atomic models into EM maps. As external structural information can enhance the reliability of the derived atomic models, stabilize refinement and reduce overfitting, ProSMART has been extended to generate interatomic distance restraints from nucleic acid reference structures, and a new tool, LIBG, has been developed to generate nucleic acid base-pair and parallel-plane restraints. Furthermore, restraint generation has been integrated with visualization and editing in Coot, and these restraints have been applied to both real-space refinement in Coot and reciprocal-space refinement in REFMAC.

  7. Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Hattne, Hattne

    2014-03-04

    Diffraction patterns from thermolysin microcrystals and one dark run, collected in December 2011. This data was used for metrology calibration and general cctbx.xfel development.

  8. Macromolecular organization of the cellulolytic enzyme complex of Clostridium thermocellum as revealed by electron microscopy

    SciTech Connect (OSTI)

    Mayer, F.; Coughlan, M.P.; Mori, Y.; Ljungdahl, L.G.

    1987-12-01

    Clostridium thermocellum JW20 and YM4 both synthesize cellulolytic enzyme complexes, cellulosomes, when grown on medium containing cellulose. In the early stages of cultivation, the cellulosomes from both species exist as tightly packed complexes (tight cellulosomes). These subsequently decompose to loosely packed complexes (loose cellulosomes) and ultimately to free polypeptides. Examination of the loose cellulosomal particles showed that the contain rows of equidistantly spaced, similarly sized polypeptide subunits, with an apparently identical orientation arranged parallel to the major axis of the cellulosome. It is postulated that on binding of a cellulose chain alongside such a row of subunits a simultaneous multicutting event occurs that leads to the release of cellooligosaccharides of four cellobiose units in length (C/sub 4/). Rows of smaller-sized subunits with lower center-to-center distances, which are also present in the cellulosome, subsequently cleave the C/sub 4/ fragments (or cellulose) to C/sub 2/ (cellotetraose) or C/sub 1/ (cellobiose). In this way the cellulosome can catalyze the complete hydrolysis of cellulose.

  9. Collaborative Computational Project for Electron cryo-Microscopy

    SciTech Connect (OSTI)

    Wood, Chris; Burnley, Tom [Science and Technology Facilities Council, Research Complex at Harwell, Didcot OX11 0FA (United Kingdom); Patwardhan, Ardan [European Molecular Biology Laboratory, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD (United Kingdom); Scheres, Sjors [MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge Biomedical Campus, Cambridge CB2 0QH (United Kingdom); Topf, Maya [University of London, Malet Street, London WC1E 7HX (United Kingdom); Roseman, Alan [University of Manchester, Oxford Road, Manchester M13 9PT (United Kingdom); Winn, Martyn, E-mail: martyn.winn@stfc.ac.uk [Science and Technology Facilities Council, Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Science and Technology Facilities Council, Research Complex at Harwell, Didcot OX11 0FA (United Kingdom)

    2015-01-01

    The Collaborative Computational Project for Electron cryo-Microscopy (CCP-EM) is a new initiative for the structural biology community, following the success of CCP4 for macromolecular crystallography. Progress in supporting the users and developers of cryoEM software is reported. The Collaborative Computational Project for Electron cryo-Microscopy (CCP-EM) has recently been established. The aims of the project are threefold: to build a coherent cryoEM community which will provide support for individual scientists and will act as a focal point for liaising with other communities, to support practising scientists in their use of cryoEM software and finally to support software developers in producing and disseminating robust and user-friendly programs. The project is closely modelled on CCP4 for macromolecular crystallography, and areas of common interest such as model fitting, underlying software libraries and tools for building program packages are being exploited. Nevertheless, cryoEM includes a number of techniques covering a large range of resolutions and a distinct project is required. In this article, progress so far is reported and future plans are discussed.

  10. Processing incommensurately modulated protein diffraction data with Eval15

    SciTech Connect (OSTI)

    Porta, Jason [Nebraska Medical Center, Omaha, NE 68198-7696 (United States); Nebraska Medical Center, Omaha, NE 68198-7696 (United States); Lovelace, Jeffrey J. [Nebraska Medical Center, Omaha, NE 68198-7696 (United States); Schreurs, Antoine M. M.; Kroon-Batenburg, Loes M. J. [Utrecht University, Padualaan 8, 3584 CH Utrecht (Netherlands); Borgstahl, Gloria E. O., E-mail: gborgstahl@unmc.edu [Nebraska Medical Center, Omaha, NE 68198-7696 (United States); Nebraska Medical Center, Omaha, NE 68198-7696 (United States)

    2011-07-01

    Data processing of an incommensurately modulated profilinactin crystal is described. Recent challenges in biological X-ray crystallography include the processing of modulated diffraction data. A modulated crystal has lost its three-dimensional translational symmetry but retains long-range order that can be restored by refining a periodic modulation function. The presence of a crystal modulation is indicated by an X-ray diffraction pattern with periodic main reflections flanked by off-lattice satellite reflections. While the periodic main reflections can easily be indexed using three reciprocal-lattice vectors a*, b*, c*, the satellite reflections have a non-integral relationship to the main lattice and require a q vector for indexing. While methods for the processing of diffraction intensities from modulated small-molecule crystals are well developed, they have not been applied in protein crystallography. A recipe is presented here for processing incommensurately modulated data from a macromolecular crystal using the Eval program suite. The diffraction data are from an incommensurately modulated crystal of profilinactin with single-order satellites parallel to b*. The steps taken in this report can be used as a guide for protein crystallographers when encountering crystal modulations. To our knowledge, this is the first report of the processing of data from an incommensurately modulated macromolecular crystal.

  11. Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography [Neutron and ultrahigh resolution X-ray crystallography reveals water as the proton donor in the catalytic mechanism of dihydrofolate reductase

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wan, Qun; Bennett, Brad C.; Wilson, Mark A.; Kovalevsky, Andrey; Langan, Paul; Howell, Elizabeth E.; Dealwis, Chris

    2014-12-01

    Dihydrofolate reductase (DHFR) catalyzes the NADPH-dependent reduction of dihydrofolate (DHF) to tetrahydrofolate (THF). An important step in the mechanism involves proton donation to the N5 atom of DHF. The inability to determine the protonation states of active site residues and substrate has led to the lack of consensus on a catalytic mechanism. To resolve this ambiguity, we conducted neutron and ultrahigh resolution X-ray crystallographic studies of the pseudo-Michaelis ternary complex of DHFR with folate and NADP+ from E. coli. The neutron data were collected to 2.0 Å resolution using a 3.6 mm3 crystal with the quasi-Laue technique, and the structuremore » reveals that the N3 atom of folate is protonated while Asp27 is negatively charged. Previous mechanisms have proposed a keto-to-enol tautomerization of the substrate to facilitate protonation of the N5 atom. The structure supports the existence of the keto tautomer due to protonation of the N3 atom, suggesting tautomerization is unnecessary for catalysis. In the 1.05 Å resolution X-ray structure of the ternary complex, conformational disorder of the Met20 side chain is coupled to electron density for a partially occupied water within hydrogen-bonding distance of the N5 atom of folate; this suggests direct protonation of substrate by solvent. We propose a catalytic mechanism for DHFR that involves stabilization of the keto tautomer of the substrate, elevation of the pKa of the N5 atom of DHF by Asp27, and protonation of N5 by water whose access to the active site is gated by fluctuation of the Met20 side chain even though the Met-20 loop is closed.« less

  12. Nanostructure, Chemistry and Crystallography of Iron Nitride Magnetic Materials by Ultra-High-Resolution Electron Microscopy and Related Methods

    Broader source: Energy.gov [DOE]

    2011 DOE Hydrogen and Fuel Cells Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation

  13. Unambiguous determination of H-atom positions: comparing results from neutron and high-resolution X-ray crystallography

    SciTech Connect (OSTI)

    Gardberg, Anna S.; Del Castillo, Alexis R.; Weiss, Kevin L.; Meilleur, Flora; Blakeley, Matthew P.; Myles, Dean A.A.

    2010-11-19

    The locations of H atoms in biological structures can be difficult to determine using X-ray diffraction methods. Neutron diffraction offers a relatively greater scattering magnitude from H and D atoms. Here, 1.65 {angstrom} resolution neutron diffraction studies of fully perdeuterated and selectively CH{sub 3}-protonated perdeuterated crystals of Pyrococcus furiosus rubredoxin (D-rubredoxin and HD-rubredoxin, respectively) at room temperature (RT) are described, as well as 1.1 {angstrom} resolution X-ray diffraction studies of the same protein at both RT and 100 K. The two techniques are quantitatively compared in terms of their power to directly provide atomic positions for D atoms and analyze the role played by atomic thermal motion by computing the {sigma} level at the D-atom coordinate in simulated-annealing composite D-OMIT maps. It is shown that 1.65 {angstrom} resolution RT neutron data for perdeuterated rubredoxin are {approx}8 times more likely overall to provide high-confidence positions for D atoms than 1.1 {angstrom} resolution X-ray data at 100 K or RT. At or above the 1.0{sigma} level, the joint X-ray/neutron (XN) structures define 342/378 (90%) and 291/365 (80%) of the D-atom positions for D-rubredoxin and HD-rubredoxin, respectively. The X-ray-only 1.1 {angstrom} resolution 100 K structures determine only 19/388 (5%) and 8/388 (2%) of the D-atom positions above the 1.0{sigma} level for D-rubredoxin and HD-rubredoxin, respectively. Furthermore, the improved model obtained from joint XN refinement yielded improved electron-density maps, permitting the location of more D atoms than electron-density maps from models refined against X-ray data only.

  14. Au133(SPh-tBu)52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis

    SciTech Connect (OSTI)

    Dass, Amala; Theivendran, Shevanuja; Nimmala, Praneeth Reddy; Kumara, Chanaka; Jupally, Vijay Reddy; Fortunelli, Alessandro; Sementa, Luca; Barcaro, Giovanni; Zuo, Xiaobing; Noll, Bruce C.

    2015-04-15

    Crystal structure determination has revolutionized modern science in biology, chemistry, and physics. However, the difficulty in obtaining periodic crystal lattices which are needed for X-ray crystal analysis has hindered the determination of atomic structure in nanomaterials, known as the nanostructure problem. Here, by using rigid and bulky ligands, we have overcome this limitation and successfully solved the X-ray crystallographic structure of the largest reported thiolated gold nanomolecule, Au133S52. The total composition, Au133(SPh-tBu)52, was verified using high resolution electrospray ionization mass spectrometry (ESI-MS). The experimental and simulated optical spectra show an emergent surface plasmon resonance that is more pronounced than in the slightly larger Au144(SCH2CH2Ph)60. Theoretical analysis indicates that the presence of rigid and bulky ligands is the key to the successful crystal formation.

  15. Structure and Dynamics of NBD1 from CFTR Characterized Using Crystallography and Hydrogen/Deuterium Exchange Mass Spectrometry

    SciTech Connect (OSTI)

    Lewis, H.A.; Wang, C.; Zhao, X.; Hamuro, Y.; Conners, K.; Kearins, M.C.; Lu, F.; Sauder, J.M.; Molnar, K.S.; Coales, S.J.; Maloney, P.C.; Guggino, W.B.; Wetmore, D.R.; Weber, P.C.; Hunt, J.F. (SGX); (ExSAR); (Cystic); (JHU-MED); (Columbia)

    2012-04-30

    The {Delta}F508 mutation in nucleotide-binding domain 1 (NBD1) of the cystic fibrosis transmembrane conductance regulator (CFTR) is the predominant cause of cystic fibrosis. Previous biophysical studies on human F508 and {Delta}F508 domains showed only local structural changes restricted to residues 509-511 and only minor differences in folding rate and stability. These results were remarkable because {Delta}F508 was widely assumed to perturb domain folding based on the fact that it prevents trafficking of CFTR out of the endoplasmic reticulum. However, the previously reported crystal structures did not come from matched F508 and {Delta}F508 constructs, and the {Delta}F508 structure contained additional mutations that were required to obtain sufficient protein solubility. In this article, we present additional biophysical studies of NBD1 designed to address these ambiguities. Mass spectral measurements of backbone amide {sup 1}H/{sup 2}H exchange rates in matched F508 and {Delta}F508 constructs reveal that {Delta}F508 increases backbone dynamics at residues 509-511 and the adjacent protein segments but not elsewhere in NBD1. These measurements also confirm a high level of flexibility in the protein segments exhibiting variable conformations in the crystal structures. We additionally present crystal structures of a broader set of human NBD1 constructs, including one harboring the native F508 residue and others harboring the {Delta}F508 mutation in the presence of fewer and different solubilizing mutations. The only consistent conformational difference is observed at residues 509-511. The side chain of residue V510 in this loop is mostly buried in all non-{Delta}F508 structures but completely solvent exposed in all {Delta}F508 structures. These results reinforce the importance of the perturbation {Delta}F508 causes in the surface topography of NBD1 in a region likely to mediate contact with the transmembrane domains of CFTR. However, they also suggest that increased exposure of the 509-511 loop and increased dynamics in its vicinity could promote aggregation in vitro and aberrant intermolecular interactions that impede trafficking in vivo.

  16. The carburization of transition metal molybdates (MxMoO₄, M= Cu, Ni or Co) and the generation of highly active metal/carbide catalysts for CO₂ hydrogenation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rodriguez, Jose A.; Xu, Wenqian; Ramirez, Pedro J.; Stachiola, Dario; Brito, Joaquin L.

    2015-05-06

    A new approach has been tested for the preparation of metal/Mo₂C catalysts using mixed-metal oxide molybdates as precursors. Synchrotron-based in situ time-resolved X-ray diffraction was used to study the reduction and carburization processes of Cu₃(MoO₄)₂(OH)₂, a-NiMoO₄ and CoMoO₄•nH₂O by thermal treatment under mixtures of hydrogen and methane. In all cases, the final product was β-Mo₂C and a metal phase (Cu, Ni, or Co), but the transition sequence varied with the different metals, and it could be related to the reduction potential of the Cu²⁺, Ni²⁺ and Co²⁺ cations inside each molybdate. The synthesized Cu/Mo₂C, Ni/Mo₂C and Co/Mo₂C catalysts were highlymore » active for the hydrogenation of CO₂. The metal/Mo₂C systems exhibited large variations in the selectivity towards methanol, methane and CnH₂n₊₂ (n > 2) hydrocarbons depending on the nature of the supported metal and its ability to cleave C-O bonds. Cu/Mo₂C displayed a high selectivity for CO and methanol production. Ni/Mo₂C and Co/Mo₂C were the most active catalysts for the activation and full decomposition of CO₂, showing high selectivity for the production of methane (Ni case) and CnH₂n₊₂ (n > 2) hydrocarbons (Co case).« less

  17. The carburization of transition metal molybdates (MxMoO₄, M= Cu, Ni or Co) and the generation of highly active metal/carbide catalysts for CO₂ hydrogenation

    SciTech Connect (OSTI)

    Rodriguez, Jose A.; Xu, Wenqian; Ramirez, Pedro J.; Stachiola, Dario; Brito, Joaquin L.

    2015-05-06

    A new approach has been tested for the preparation of metal/Mo₂C catalysts using mixed-metal oxide molybdates as precursors. Synchrotron-based in situ time-resolved X-ray diffraction was used to study the reduction and carburization processes of Cu₃(MoO₄)₂(OH)₂, a-NiMoO₄ and CoMoO₄•nH₂O by thermal treatment under mixtures of hydrogen and methane. In all cases, the final product was β-Mo₂C and a metal phase (Cu, Ni, or Co), but the transition sequence varied with the different metals, and it could be related to the reduction potential of the Cu²⁺, Ni²⁺ and Co²⁺ cations inside each molybdate. The synthesized Cu/Mo₂C, Ni/Mo₂C and Co/Mo₂C catalysts were highly active for the hydrogenation of CO₂. The metal/Mo₂C systems exhibited large variations in the selectivity towards methanol, methane and CnH₂n₊₂ (n > 2) hydrocarbons depending on the nature of the supported metal and its ability to cleave C-O bonds. Cu/Mo₂C displayed a high selectivity for CO and methanol production. Ni/Mo₂C and Co/Mo₂C were the most active catalysts for the activation and full decomposition of CO₂, showing high selectivity for the production of methane (Ni case) and CnH₂n₊₂ (n > 2) hydrocarbons (Co case).

  18. Browse by Discipline -- E-print Network Subject Pathways: --...

    Office of Scientific and Technical Information (OSTI)

    ... Crystallography Laboratory, National Cancer Institute Waxman, David J. (David J. ... Crystallography Laboratory, National Cancer Institute Wohrer, Adrien (Adrien Wohrer) ...

  19. Towards phasing using high X-ray intensity

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Galli, Lorenzo; Son, Sang -Kil; Barends, Thomas R. M.; White, Thomas A.; Barty, Anton; Botha, Sabine; Boutet, Sébastien; Caleman, Carl; Doak, R. Bruce; Nanao, Max H.; et al

    2015-09-30

    X-ray free-electron lasers (XFELs) show great promise for macromolecular structure determination from sub-micrometre-sized crystals, using the emerging method of serial femtosecond crystallography. The extreme brightness of the XFEL radiation can multiply ionize most, if not all, atoms in a protein, causing their scattering factors to change during the pulse, with a preferential `bleaching' of heavy atoms. This paper investigates the effects of electronic damage on experimental data collected from a Gd derivative of lysozyme microcrystals at different X-ray intensities, and the degree of ionization of Gd atoms is quantified from phased difference Fourier maps. In conclusion, a pattern sorting schememore » is proposed to maximize the ionization contrast and the way in which the local electronic damage can be used for a new experimental phasing method is discussed.« less

  20. Station for X-ray structural analysis of materials and single crystals (including nanocrystals) on a synchrotron radiation beam from the wiggler at the Siberia-2 storage ring

    SciTech Connect (OSTI)

    Kheiker, D. M. Kovalchuk, M. V.; Korchuganov, V. N.; Shilin, Yu. N.; Shishkov, V. A.; Sulyanov, S. N.; Dorovatovskii, P. V.; Rubinsky, S. V.; Rusakov, A. A.

    2007-11-15

    The design of the station for structural analysis of polycrystalline materials and single crystals (including nanoobjects and macromolecular crystals) on a synchrotron radiation beam from the superconducting wiggler of the Siberia-2 storage ring is described. The wiggler is constructed at the Budker Institute of Nuclear Physics of the Siberian Division of the Russian Academy of Sciences. The X-ray optical scheme of the station involves a (1, -1) double-crystal monochromator with a fixed position of the monochromatic beam and a sagittal bending of the second crystal, segmented mirrors bent by piezoelectric motors, and a (2{theta}, {omega}, {phi}) three-circle goniometer with a fixed tilt angle. Almost all devices of the station are designed and fabricated at the Shubnikov Institute of Crystallography of the Russian Academy of Sciences. The Bruker APEX11 two-dimensional CCD detector will serve as a detector in the station.

  1. 2010 Diffraction Methods in Structural Biology

    SciTech Connect (OSTI)

    Dr. Ana Gonzalez

    2011-03-10

    Advances in basic methodologies have played a major role in the dramatic progress in macromolecular crystallography over the past decade, both in terms of overall productivity and in the increasing complexity of the systems being successfully tackled. The 2010 Gordon Research Conference on Diffraction Methods in Structural Biology will, as in the past, focus on the most recent developments in methodology, covering all aspects of the process from crystallization to model building and refinement, complemented by examples of structural highlights and complementary methods. Extensive discussion will be encouraged and it is hoped that all attendees will participate by giving oral or poster presentations, the latter using the excellent poster display area available at Bates College. The relatively small size and informal atmosphere of the meeting provides an excellent opportunity for all participants, especially younger scientists, to meet and exchange ideas with leading methods developers.

  2. Towards phasing using high X-ray intensity

    SciTech Connect (OSTI)

    Galli, Lorenzo; Son, Sang -Kil; Barends, Thomas R. M.; White, Thomas A.; Barty, Anton; Botha, Sabine; Boutet, Sbastien; Caleman, Carl; Doak, R. Bruce; Nanao, Max H.; Nass, Karol; Shoeman, Robert L.; Timneanu, Nicusor; Santra, Robin; Schlichting, Ilme; Chapman, Henry N.

    2015-09-30

    X-ray free-electron lasers (XFELs) show great promise for macromolecular structure determination from sub-micrometre-sized crystals, using the emerging method of serial femtosecond crystallography. The extreme brightness of the XFEL radiation can multiply ionize most, if not all, atoms in a protein, causing their scattering factors to change during the pulse, with a preferential `bleaching' of heavy atoms. This paper investigates the effects of electronic damage on experimental data collected from a Gd derivative of lysozyme microcrystals at different X-ray intensities, and the degree of ionization of Gd atoms is quantified from phased difference Fourier maps. In conclusion, a pattern sorting scheme is proposed to maximize the ionization contrast and the way in which the local electronic damage can be used for a new experimental phasing method is discussed.

  3. RegIntlElecTrade_Eng_final.PDF

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... and at CRE's web site: www.cre.gob.mxEnglishpublicationsbookletsfollet o%207... and at CRE's web site: www.cre.gob.mxEnglishpublicationsbookletsfolle to%207...

  4. Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

    SciTech Connect (OSTI)

    Van Benschoten, Andrew H.; Afonine, Pavel V.; Terwilliger, Thomas C.; Wall, Michael E.; Jackson, Colin J.; Sauter, Nicholas K.; Adams, Paul D.; Urzhumtsev, Alexandre; Fraser, James S.

    2015-07-28

    Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier's equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls_as_xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophosphodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. These methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis.

  5. Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Van Benschoten, Andrew H.; Afonine, Pavel V.; Terwilliger, Thomas C.; Wall, Michael E.; Jackson, Colin J.; Sauter, Nicholas K.; Adams, Paul D.; Urzhumtsev, Alexandre; Fraser, James S.

    2015-07-28

    Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier'smore » equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls_as_xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophosphodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. These methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis.« less

  6. An evaluation of adhesive sample holders for advanced crystallographic experiments

    SciTech Connect (OSTI)

    Mazzorana, Marco; Sanchez-Weatherby, Juan Sandy, James; Lobley, Carina M. C.; Sorensen, Thomas

    2014-09-01

    Commercially available adhesives have been evaluated for crystal mounting when undertaking complex macromolecular crystallography experiments. Here, their use as tools for advanced sample mounting and cryoprotection is assessed and their suitability for room-temperature data-collection and humidity-controlled studies is investigated. The hydration state of macromolecular crystals often affects their overall order and, ultimately, the quality of the X-ray diffraction pattern that they produce. Post-crystallization techniques that alter the solvent content of a crystal may induce rearrangement within the three-dimensional array making up the crystal, possibly resulting in more ordered packing. The hydration state of a crystal can be manipulated by exposing it to a stream of air at controlled relative humidity in which the crystal can equilibrate. This approach provides a way of exploring crystal hydration space to assess the diffraction capabilities of existing crystals. A key requirement of these experiments is to expose the crystal directly to the dehydrating environment by having the minimum amount of residual mother liquor around it. This is usually achieved by placing the crystal on a flat porous support (Kapton mesh) and removing excess liquid by wicking. Here, an alternative approach is considered whereby crystals are harvested using adhesives that capture naked crystals directly from their crystallization drop, reducing the process to a one-step procedure. The impact of using adhesives to ease the harvesting of different types of crystals is presented together with their contribution to background scattering and their usefulness in dehydration experiments. It is concluded that adhesive supports represent a valuable tool for mounting macromolecular crystals to be used in humidity-controlled experiments and to improve signal-to-noise ratios in diffraction experiments, and how they can protect crystals from modifications in the sample environment is discussed.

  7. Interactions of a potent cyclic peptide inhibitor with the light chain of botulinum neurotoxin A: insights from x-ray crystallography

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Kumaran, D.; Adler, M.; Levit, M.; Krebs, M.; Sweeney, R.; Swaminathan, S.

    2015-10-17

    The seven antigenically distinct serotypes (A to G) of botulinum neurotoxin (BoNT) are responsible for the deadly disease botulism. BoNT serotype A (BoNT/A) exerts its lethal action by cleaving the SNARE protein SNAP-25, leading to inhibition of neurotransmitter release, flaccid paralysis and autonomic dysfunction. BoNTs are dichain proteins: the heavy chain is responsible for neurospecific binding, internalization and translocation, and the light chain is responsible for substrate cleavage. Because of their extreme toxicity and prior history of weaponization, the BoNTs are considered to be potential bioterrorism agents. No post-symptomatic therapeutic interventions are available for BoNT intoxication other than critical care;more » therefore it is imperative to develop specific antidotes against this neurotoxin. To this end, a cyclic peptide inhibitor (CPI-1) was synthesized and found to inhibit BoNT/A light chain (Balc) with high affinity. When tested in a cell-free Förster resonance excitation transfer (FRET) assay, CPI-1 was found to have a Ki of 13.9 nM using full-length Balc448 and 42.1 nM using a truncated crystallizable form of light chain (Balc424). Co-crystallization of CPI-1 with Balc424 revealed that in the Balc-CPI-1 complex, the inhibitor adopts a helical conformation, occupies a high percentage of the active site cavity and interacts in an amphipathic manner with critical active site residues. The data suggest that CPI-1 prevents SNAP-25 from accessing the Balc active site by blocking both the substrate binding path at the surface and the Zn2+ binding region involved in catalysis. This is in contrast to linear peptide inhibitors described to date which block only the latter« less

  8. Interactions of a potent cyclic peptide inhibitor with the light chain of botulinum neurotoxin A: insights from x-ray crystallography

    SciTech Connect (OSTI)

    Kumaran, D.; Adler, M.; Levit, M.; Krebs, M.; Sweeney, R.; Swaminathan, S.

    2015-10-17

    The seven antigenically distinct serotypes (A to G) of botulinum neurotoxin (BoNT) are responsible for the deadly disease botulism. BoNT serotype A (BoNT/A) exerts its lethal action by cleaving the SNARE protein SNAP-25, leading to inhibition of neurotransmitter release, flaccid paralysis and autonomic dysfunction. BoNTs are dichain proteins: the heavy chain is responsible for neurospecific binding, internalization and translocation, and the light chain is responsible for substrate cleavage. Because of their extreme toxicity and prior history of weaponization, the BoNTs are considered to be potential bioterrorism agents. No post-symptomatic therapeutic interventions are available for BoNT intoxication other than critical care; therefore it is imperative to develop specific antidotes against this neurotoxin. To this end, a cyclic peptide inhibitor (CPI-1) was synthesized and found to inhibit BoNT/A light chain (Balc) with high affinity. When tested in a cell-free Frster resonance excitation transfer (FRET) assay, CPI-1 was found to have a Ki of 13.9 nM using full-length Balc448 and 42.1 nM using a truncated crystallizable form of light chain (Balc424). Co-crystallization of CPI-1 with Balc424 revealed that in the Balc-CPI-1 complex, the inhibitor adopts a helical conformation, occupies a high percentage of the active site cavity and interacts in an amphipathic manner with critical active site residues. The data suggest that CPI-1 prevents SNAP-25 from accessing the Balc active site by blocking both the substrate binding path at the surface and the Zn2+ binding region involved in catalysis. This is in contrast to linear peptide inhibitors described to date which block only the latter

  9. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ensembles of CypA by multitemperature synchrotron crystallography and fixed-target X-ray free-electron laser (XFEL) crystallography. The diffraction-before-destructio...

  10. Center for Nanophase Materials Sciences (CNMS) - General Characterizat...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of evolved gases See Macromolecular Nanomaterials Capabilities Differential Scanning Calorimeter TA Instruments Q2000 with temperature range from -180 to 550C See Macromolecular...

  11. Electronic Structure, Phonon Dynamical Properties, and Capture...

    Office of Scientific and Technical Information (OSTI)

    and Capture Capability of Na2-xMxZrO3 (MLi,K): Density-Functional Calculations and ... and Capture Capability of Na2-xMxZrO3 (MLi,K): Density-Functional Calculations and ...

  12. Beamline 9.0.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    disciplines: Applied science, biology, polymers, soft materials. Endstations: Serial crystallography Diffractive imaging Nanosurveyor GENERAL BEAMLINE INFORMATION...

  13. Covering complete proteomes with X-ray structures: A current snapshot

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mizianty, Marcin J.; Fan, Xiao; Yan, Jing; Chalmers, Eric; Woloschuk, Christopher; Joachimiak, Andrzej; Kurgan, Lukasz

    2014-10-23

    Structural genomics programs have developed and applied structure-determination pipelines to a wide range of protein targets, facilitating the visualization of macromolecular interactions and the understanding of their molecular and biochemical functions. The fundamental question of whether three-dimensional structures of all proteins and all functional annotations can be determined using X-ray crystallography is investigated. A first-of-its-kind large-scale analysis of crystallization propensity for all proteins encoded in 1953 fully sequenced genomes was performed. It is shown that current X-ray crystallographic knowhow combined with homology modeling can provide structures for 25% of modeling families (protein clusters for which structural models can be obtainedmore » through homology modeling), with at least one structural model produced for each Gene Ontology functional annotation. The coverage varies between superkingdoms, with 19% for eukaryotes, 35% for bacteria and 49% for archaea, and with those of viruses following the coverage values of their hosts. It is shown that the crystallization propensities of proteomes from the taxonomic superkingdoms are distinct. The use of knowledge-based target selection is shown to substantially increase the ability to produce X-ray structures. It is demonstrated that the human proteome has one of the highest attainable coverage values among eukaryotes, and GPCR membrane proteins suitable for X-ray structure determination were determined.« less

  14. Challenges and solutions for the analysis of in situ, in crystallo micro-spectrophotometric data

    SciTech Connect (OSTI)

    Dworkowski, Florian S. N.; Hough, Michael A.; Pompidor, Guillaume

    2015-01-01

    The particular challenge of the analysis of optical absorption and Raman spectroscopic data measured from protein crystals and how the SLS-APE software toolbox supports scientists in dealing with such data is described. Combining macromolecular crystallography with in crystallo micro-spectrophotometry yields valuable complementary information on the sample, including the redox states of metal cofactors, the identification of bound ligands and the onset and strength of undesired photochemistry, also known as radiation damage. However, the analysis and processing of the resulting data differs significantly from the approaches used for solution spectrophotometric data. The varying size and shape of the sample, together with the suboptimal sample environment, the lack of proper reference signals and the general influence of the X-ray beam on the sample have to be considered and carefully corrected for. In the present article, how to characterize and treat these sample-dependent artefacts in a reproducible manner is discussed and the SLS-APEin situ, in crystallo optical spectroscopy data-analysis toolbox is demonstrated.

  15. Covering complete proteomes with X-ray structures: A current snapshot

    SciTech Connect (OSTI)

    Mizianty, Marcin J.; Fan, Xiao; Yan, Jing; Chalmers, Eric; Woloschuk, Christopher; Joachimiak, Andrzej; Kurgan, Lukasz

    2014-10-23

    Structural genomics programs have developed and applied structure-determination pipelines to a wide range of protein targets, facilitating the visualization of macromolecular interactions and the understanding of their molecular and biochemical functions. The fundamental question of whether three-dimensional structures of all proteins and all functional annotations can be determined using X-ray crystallography is investigated. A first-of-its-kind large-scale analysis of crystallization propensity for all proteins encoded in 1953 fully sequenced genomes was performed. It is shown that current X-ray crystallographic knowhow combined with homology modeling can provide structures for 25% of modeling families (protein clusters for which structural models can be obtained through homology modeling), with at least one structural model produced for each Gene Ontology functional annotation. The coverage varies between superkingdoms, with 19% for eukaryotes, 35% for bacteria and 49% for archaea, and with those of viruses following the coverage values of their hosts. It is shown that the crystallization propensities of proteomes from the taxonomic superkingdoms are distinct. The use of knowledge-based target selection is shown to substantially increase the ability to produce X-ray structures. It is demonstrated that the human proteome has one of the highest attainable coverage values among eukaryotes, and GPCR membrane proteins suitable for X-ray structure determination were determined.

  16. Crystallography and Physical Properties of BaCo2As2, Ba0.94K0.06Co2As2, and Ba0.78K0.22Co2As2

    SciTech Connect (OSTI)

    Anand, V K; Quirinale, Dante G; Lee, Yongbin; Harmon, Bruce N; Furukawa, Yuji; Ogloblichev, V V; Huq, A; Abernathy, D L; Stephens, P W; McQueeney, Robert J; Kreyssig, Aandreas; Goldman, Alan I; Johnston, David C

    2014-08-01

    The crystallographic and physical properties of polycrystalline and single crystal samples of BaCo2As2 and K-doped Ba{1-x}K{x}Co2As2 (x = 0.06, 0.22) are investigated by x-ray and neutron powder diffraction, magnetic susceptibility chi, magnetization, heat capacity Cp, {75}As NMR and electrical resistivity rho measurements versus temperature T. The crystals were grown using both Sn flux and CoAs self-flux, where the Sn-grown crystals contain 1.6-2.0 mol% Sn. All samples crystallize in the tetragonal ThCr2Si2-type structure (space group I4/mmm). For BaCo2As2, powder neutron diffraction data show that the c-axis lattice parameter exhibits anomalous negative thermal expansion from 10 to 300 K, whereas the a-axis lattice parameter and the unit cell volume show normal positive thermal expansion over this T range. No transitions in BaCo2As2 were found in this T range from any of the measurements. Below 40-50 K, we find rho ~ T^2 indicating a Fermi liquid ground state. A large density of states at the Fermi energy D(EF) ~ 18 states/(eV f.u.) for both spin directions is found from low-T Cp(T) measurements, whereas the band structure calculations give D(EF) = 8.23 states/(eV f.u.). The {75}As NMR shift data versus T have the same T dependence as the chi(T) data, demonstrating that the derived chi(T) data are intrinsic. The observed {75}As nuclear spin dynamics are consistent with the presence of ferromagnetic and/or stripe-type antiferromagnetic spin fluctuations. The crystals of Ba{0.78}K{0.22}Co2As2 were grown in Sn flux and show properties very similar to those of undoped BaCo2As2. On the other hand, the crystals from two batches of Ba{0.94}K{0.06}Co2As2 grown in CoAs self-flux show evidence of weak ferromagnetism at T < 10 K with small ordered moments at 1.8 K of 0.007 and 0.03 muB per formula unit, respectively.

  17. Beamline 9.0.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Print Diffraction Microscopy Scientific disciplines: Applied science, biology, polymers, soft materials. Endstations: Serial crystallography Diffractive imaging Nanosurveyor...

  18. LANSCE | Lujan Center | Instruments

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    HIPD, HIPPO, NPDF, SMARTS Engineering Diffraction: SMARTS Reflectometer: ASTERIX Small Angle Neutron Scattering: LQD Protein Crystallography: PCS Single Crystal Diffractometer:...

  19. Beamline 5.0.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Berkeley Center for Structural Biology (BCSB) Monochromatic protein crystallography Scientific discipline: Structural biology GENERAL BEAMLINE INFORMATION Operational Yes...

  20. 391st Brookhaven Lecture

    ScienceCinema (OSTI)

    Bob Sweet

    2010-09-01

    A description of how crystallography methods work and how several results obtained using the NSLS have impacted biological science.

  1. Holistic data analysis and modeling poised to transform protein X-ray

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    crystallography Protein X-ray crystallography Holistic data analysis and modeling poised to transform protein X-ray crystallography A new 3-D modeling and data-extraction technique is about to transform the field of X-ray crystallography. March 29, 2016 Conventional protein X-ray diffraction images are processed to remove the sharp Bragg reflections, producing noisy images of diffuse intensity (left). Images from multiple crystal orientations are integrated into a 3-D dataset in which the

  2. CrowdPhase: crowdsourcing the phase problem

    SciTech Connect (OSTI)

    Jorda, Julien; Sawaya, Michael R. [Institute for Genomics and Proteomics, 611 Charles Young Drive East, Los Angeles, CA 90095 (United States); Yeates, Todd O., E-mail: yeates@mbi.ucla.edu [Institute for Genomics and Proteomics, 611 Charles Young Drive East, Los Angeles, CA 90095 (United States); Molecular Biology Institute, 611 Charles Young Drive East, Los Angeles, CA 90095 (United States); University of California, 611 Charles Young Drive East, Los Angeles, CA 90095 (United States)

    2014-06-01

    The idea of attacking the phase problem by crowdsourcing is introduced. Using an interactive, multi-player, web-based system, participants work simultaneously to select phase sets that correspond to better electron-density maps in order to solve low-resolution phasing problems. The human mind innately excels at some complex tasks that are difficult to solve using computers alone. For complex problems amenable to parallelization, strategies can be developed to exploit human intelligence in a collective form: such approaches are sometimes referred to as crowdsourcing. Here, a first attempt at a crowdsourced approach for low-resolution ab initio phasing in macromolecular crystallography is proposed. A collaborative online game named CrowdPhase was designed, which relies on a human-powered genetic algorithm, where players control the selection mechanism during the evolutionary process. The algorithm starts from a population of individuals, each with a random genetic makeup, in this case a map prepared from a random set of phases, and tries to cause the population to evolve towards individuals with better phases based on Darwinian survival of the fittest. Players apply their pattern-recognition capabilities to evaluate the electron-density maps generated from these sets of phases and to select the fittest individuals. A user-friendly interface, a training stage and a competitive scoring system foster a network of well trained players who can guide the genetic algorithm towards better solutions from generation to generation via gameplay. CrowdPhase was applied to two synthetic low-resolution phasing puzzles and it was shown that players could successfully obtain phase sets in the 30 phase error range and corresponding molecular envelopes showing agreement with the low-resolution models. The successful preliminary studies suggest that with further development the crowdsourcing approach could fill a gap in current crystallographic methods by making it possible to extract meaningful information in cases where limited resolution might otherwise prevent initial phasing.

  3. Protein Characterisation by Synchrotron Radiation Circular Dichroism (SRCD) Spectroscopy

    SciTech Connect (OSTI)

    Wallace, B.

    2009-01-01

    Circular dichroism (CD) spectroscopy is a well-established technique for the study of proteins. Synchrotron radiation circular dichroism (SRCD) spectroscopy extends the utility of conventional CD spectroscopy (i.e. using laboratory-based instruments) because the high light flux from a synchrotron enables collection of data to lower wavelengths, detection of spectra with higher signal-to-noise levels and measurements in the presence of strongly absorbing non-chiral components such as salts, buffers, lipids and detergents. This review describes developments in instrumentation, methodologies and bioinformatics that have enabled new applications of the SRCD technique for the study of proteins. It includes examples of the use of SRCD spectroscopy for providing static and dynamic structural information on molecules, including determinations of secondary structures of intact proteins and domains, assessment of protein stability, detection of conformational changes associated with ligand and drug binding, monitoring of environmental effects, examination of the processes of protein folding and membrane insertion, comparisons of mutant and modified proteins, identification of intermolecular interactions and complex formation, determination of the dispositions of proteins in membranes, identification of natively disordered proteins and their binding partners and examination of the carbohydrate components of glycoproteins. It also discusses how SRCD can be used in conjunction with macromolecular crystallography and other biophysical techniques to provide a more complete picture of protein structures and functions, including how proteins interact with other macromolecules and ligands. This review also includes a discussion of potential new applications in structural and functional genomics using SRCD spectroscopy and future instrumentation and bioinformatics developments that will enable such studies. Finally, the appendix describes a number of computational/bioinformatics resources for secondary structure analyses that take advantage of the improved data quality available from SRCD. In summary, this review discusses how SRCD can be used for a wide range of structural and functional studies of proteins.

  4. Covering complete proteomes with X-ray structures: a current snapshot

    SciTech Connect (OSTI)

    Mizianty, Marcin J.; Fan, Xiao; Yan, Jing; Chalmers, Eric; Woloschuk, Christopher; Joachimiak, Andrzej; Kurgan, Lukasz

    2014-11-01

    The current and the attainable coverage by X-ray structures of proteins and their functions on the scale of the ‘protein universe’ are estimated. A detailed analysis of the coverage across nearly 2000 proteomes from all superkingdoms of life and functional annotations is performed, with particular focus on the human proteome and the family of GPCR proteins. Structural genomics programs have developed and applied structure-determination pipelines to a wide range of protein targets, facilitating the visualization of macromolecular interactions and the understanding of their molecular and biochemical functions. The fundamental question of whether three-dimensional structures of all proteins and all functional annotations can be determined using X-ray crystallography is investigated. A first-of-its-kind large-scale analysis of crystallization propensity for all proteins encoded in 1953 fully sequenced genomes was performed. It is shown that current X-ray crystallographic knowhow combined with homology modeling can provide structures for 25% of modeling families (protein clusters for which structural models can be obtained through homology modeling), with at least one structural model produced for each Gene Ontology functional annotation. The coverage varies between superkingdoms, with 19% for eukaryotes, 35% for bacteria and 49% for archaea, and with those of viruses following the coverage values of their hosts. It is shown that the crystallization propensities of proteomes from the taxonomic superkingdoms are distinct. The use of knowledge-based target selection is shown to substantially increase the ability to produce X-ray structures. It is demonstrated that the human proteome has one of the highest attainable coverage values among eukaryotes, and GPCR membrane proteins suitable for X-ray structure determination were determined.

  5. Defined PEG smears as an alternative approach to enhance the search for crystallization conditions and crystal-quality improvement in reduced screens

    SciTech Connect (OSTI)

    Chaikuad, Apirat; Knapp, Stefan; Delft, Frank von

    2015-07-28

    An alternative strategy for PEG sampling is suggested through the use of four newly defined PEG smears to enhance chemical space in reduced screens with a benefit towards protein crystallization. The quest for an optimal limited set of effective crystallization conditions remains a challenge in macromolecular crystallography, an issue that is complicated by the large number of chemicals which have been deemed to be suitable for promoting crystal growth. The lack of rational approaches towards the selection of successful chemical space and representative combinations has led to significant overlapping conditions, which are currently present in a multitude of commercially available crystallization screens. Here, an alternative approach to the sampling of widely used PEG precipitants is suggested through the use of PEG smears, which are mixtures of different PEGs with a requirement of either neutral or cooperatively positive effects of each component on crystal growth. Four newly defined smears were classified by molecular-weight groups and enabled the preservation of specific properties related to different polymer sizes. These smears not only allowed a wide coverage of properties of these polymers, but also reduced PEG variables, enabling greater sampling of other parameters such as buffers and additives. The efficiency of the smear-based screens was evaluated on more than 220 diverse recombinant human proteins, which overall revealed a good initial crystallization success rate of nearly 50%. In addition, in several cases successful crystallizations were only obtained using PEG smears, while various commercial screens failed to yield crystals. The defined smears therefore offer an alternative approach towards PEG sampling, which will benefit the design of crystallization screens sampling a wide chemical space of this key precipitant.

  6. Microbial Electrolysis Cells (MECs) for High Yield Hydrogen ...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Microbial Electrochemical Technology (MxCs): Challenges and Opportunities 2013 Biological Hydrogen Production Workshop Summary Report Hydrogen and Biogas Production using Microbial ...

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    Structural Insight into HIV-1 Restriction by MxB Fribourgh, Jennifer L. ; Nguyen, Henry C. ; Matreyek, Kenneth A. ; Alvarez, Frances Joan D. ; Summers, Brady J. ; Dewdney, Tamaria ...

  8. Application to Export Electric Energy OE Docket No. EA-375-A...

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    For New Users For Current Users For Administrators MX Users APS User Portal APS Data Management Practices Find a Beamline Apply for Beam Time ESAF Contacts Calendars User...

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    River National Laboratory (SRNL) Environmental Sciences and Biotechnology Support of Waste Isolation Pilot Plant (WIPP) Microbial Fuel Cell Technologies-MxCs: Can They Scale?

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    size at sample (FWHM) 25 nm (theoretical), 31 nm actual Scientific applications Photovoltaics, thin films, macromolecular chemistry, geology, cosmological chemistry,...

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    ... Filter Results Filter by Subject crystallography (1) ferromagnetic shape memory alloy (1) heusler alloys (1) magnetic properties (1) materials science copper alloys (1) Filter by ...

  18. ALSNews Vol. 326

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    crystallography beamlines at the ALS and hosts over 100 industrial and academic research groups each year. During his tenure as head of the BCSB, Adams oversaw performance...

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    Nanostructures Meet New Division Deputy for Operations, Michael Banda Students in Uruguay Collect Protein Crystallography Data at the ALS Roger Falcone Attends Prague Workshop...

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    ... devices, and detailed assessment of crystallography, ... without PVMaT, the most common comment made by ... of the foundational role of FSA. Before the early ...

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    Serial femtosecond crystallography (SFX) data of microcrystals of a lysozyme gadolinium derivative. The data was used to demonstrate de-novo phasing by single anomalous dispersion.

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    representing large and small versions, from Streptococcus pyogenes (SpyCas) and Actinomyces naeslundii (AnaCas9) respectively. Using protein crystallography Beamlines 8.2.2...

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    PROTEIN CRYSTALLOGRAPHY (PX): determine molecular structures with x-ray diffraction a protein crystal is a uniform array of individual proteins Prepare crystals of the...

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    of Crystallography 2014 (IYCr2014) commemorates not only the centennial of X-ray diffraction, which allowed the detailed study of crystalline material, but also the 400th...

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    1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE...

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    X Rays Interact with Matter Proton Channel Orientation in Block-Copolymer Electrolyte Membranes Solving Structures with Collaborative Crystallography A User Support Building Tour...

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    at SSRL since 1986, and has managed the administration of protein crystallography experiments since 2000. Lisa earned her Bachelor of Science degree from San Jose State...

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    at SSRL since 1986, and has managed the administration of protein crystallography experiments since 2000. Lisa earned her Bachelor of Science degree from San Jose State...

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    * Julian Chen, new Protein Crystallography Station lead scientist, carving out elite niche: neutron studies of membrane proteins About Us | Contact Us | Jobs | Library |...

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  1. Craig Brown | Center for Gas SeparationsRelevant to Clean Energy...

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    three-dimensional shape. Although x-ray crystallography yields higher-resolution images, SAXS makes up for what it lacks in precision by providing fast, accurate...

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    ... Goniometer-based femtosecond crystallography with X-ray free electron lasers Cohen, Aina E. ; Soltis, S. Michael ; Gonzlez, Ana ; Aguila, Laura ; Alonso-Mori, Roberto ; Barnes, ...

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    ... initiated at the Protein Crystallography Station (PCS) at Los Alamos Neutron Science Center (LANSCE). A large single crystal was subjected to HD exchange prior to data collection. ...

  8. HEADLINES July 2000

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    Crystallography Beam Line in User Commissioning Panel Selects First Scientific Experiments for LCLS SESAME Site Selected in Jordan New Gateway Program has Successful Start 1....

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    of Na2-xMxZrO3 (M=Li,K): Density-Functional Calculations and Experimental Validations (Journal Article) | SciTech Connect Electronic Structure, Phonon Dynamical Properties, and Capture Capability of Na2-xMxZrO3 (M=Li,K): Density-Functional Calculations and Experimental Validations Citation Details In-Document Search Title: Electronic Structure, Phonon Dynamical Properties, and Capture Capability of Na2-xMxZrO3 (M=Li,K): Density-Functional Calculations and Experimental Validations Authors:

  10. Supporting Advanced Scientific Computing Research * Basic Energy Sciences * Biological

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    Joint
Techs,
Salt
Lake
City
 Steve
Co;er,
Dept
Head
 steve@es.net

 Lawrence
Berkeley
NaFonal
Lab
 Network
Update
 ESnet4,
OSCARS,
Other
Projects
 ESnet4
Network
 3
 Equipment
Upgrades
/
Installs
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upgrades:
 * EQX-SJ:

installed
MX480
on
Oct
15 th
 * EQX-ASH:

installed
MX480
on
Nov
30 th 

 * EQX-CHI:

Pending
MX480
install
on
Feb
18 th
 Site
/
hub
upgrades:
 *

  11. National synchrotron light source. Activity report, October 1, 1995--September 30, 1996

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    Rothman, E.Z.; Hastings, J.B.

    1997-05-01

    The hard work done by the synchrotron radiation community, in collaboration with all those using large-scale central facilities during 1995, paid off in FY 1996 through the DOE`s Presidential Scientific Facilities Initiative. In comparison with the other DOE synchrotron radiation facilities, the National Synchrotron Light Source benefited least in operating budgets because it was unable to increase running time beyond 100%-nevertheless, the number of station hours was maintained. The major thrust at Brookhaven came from a 15% increase in budget which allowed the recruitment of seven staff in the beamlines support group and permitted a step increment in the funding of the extremely long list of upgrades; both to the sources and to the beamlines. During the December 1995 shutdown, the VUV Ring quadrant around U10-U12 was totally reconstructed. New front ends, enabling apertures up to 90 mrad on U10 and U12, were installed. During the year new PRTs were in formation for the infrared beamlines, encouraged by the investment the lab was able to commit from the initiative funds and by awards from the Scientific Facilities Initiative. A new PRT, specifically for small and wide angle x-ray scattering from polymers, will start work on X27C in FY 1997 and existing PRTs on X26C and X9B working on macromolecular crystallography will be joined by new members. Plans to replace aging radio frequency cavities by an improved design, originally a painfully slow six or eight year project, were brought forward so that the first pair of cavities (half of the project for the X-Ray Ring) will now be installed in FY 1997. Current upgrades to 350 mA initially and to 438 mA later in the X-Ray Ring were set aside due to lack of funds for the necessary thermally robust beryllium windows. The Scientific Facilities Initiative allowed purchase of all 34 windows in FY 1996 so that the power upgrade will be achieved in FY 1997.

  12. Center for Nanophase Materials Sciences - Summer Newsletter 2010

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    instruments, and foster interaction with users. I work with the Macromolecular Nanomaterial group within the Functional Polymer Architectures theme. My main duty in CNMS is...

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    Division. Dr. Adams' research focuses on the development of new algorithms and methods for structural biology, structural studies of large macromolecular machines, and...

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    of the National Center for Macromolecular Imaging at Baylor College of Medicine, will give a talk entitled "Electron Cryo-Microscopy of Molecular Machines." Bio and Abstract of...

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    for Microbial-based Energy Interconversion. Helms, from the Organic and Macromolecular Synthesis Facility, was awarded an LDRD for his project on Responsive Nanoparticle...

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    ... Three large macromolecular complexes known as the death-inducing signaling complex (DISC), the apoptosome and the PIDDosome mediate caspase activation in apoptosis signaling ...

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    left: Research Scientist Sayan Gupta, Beamline 5.3.1 Scientist Rich Celestre, and BCSB Head Corie Ralston. XFP, a powerful technique for the study of macromolecular structures...

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    and other areas. The SMB program will continue to develop and provide state-of-the-art facilities and methodologies to study the most challenging biological macromolecular...

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    is home to our synthetic macromolecular capabilities and our complementary efforts in designing functional materials, including those with hybrid molecular architectures, for...

  1. DOE/NRC F 740M | Department of Energy

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    0M DOENRC F 740M DOENRC Concise Note (Preprinted) PDF icon DOE F 740-MX More Documents & Publications o:informsfixformsnrc740m.wpf DOENRC F 742 PHYSICAL INVENTORY LISTING

  2. Application to Export Electric Energy OE Docket No. EA-384 NRG...

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  3. CX-006725: Categorical Exclusion Determination

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    Whispered Dismantle and Relocation From 58-MX-10CX(s) Applied: B1.31, B3.11Date: 03/19/2010Location(s): Casper, WyomingOffice(s): RMOTC

  4. Application to Export Electric Energy OE Docket No. EA-402 Energia...

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    Application to Export Electric Energy OE Docket No. EA-402 Energia Sierra Juarez U.S., LLC Application from ESJ to export electric energy to Mexico. PDF icon EA-402 ESJ (MX).pdf ...

  5. Application to Export Electric Energy OE Docket No. EA-415 Lion...

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  6. EA-318-C AEP Energy Partners, Inc. | Department of Energy

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    EA-318-C AEP Energy Partners, Inc. Order authorizing AEP-EP to export electric energy to Mexico. PDF icon EA-318-C AEP EP MX.pdf More Documents & Publications Application to Export ...

  7. Application to Export Electric Energy OE Docket No. EA-413 Elan...

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    EA-413 Elan Energy Services, LLC Application from Elan Energy Services to export electric energy to Mexico. PDF icon EA-413 Elan Energy Services (MX).pdf More Documents & ...

  8. EA-381 E-T Global Energy | Department of Energy

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    EA-381 E-T Global Energy Order authorizing E-T Global Energy to export electric energy to Mexico. File EA-381 ET Global MX.docx More Documents & Publications EA-381 E-T Global ...

  9. Application to Export Electric Energy OE Docket No. EA-338-A...

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    EA-338-A Shell Energy North America (US), L.P. Application from Shell Energy to export electric energy to Mexico. PDF icon EA-338-A Shell Energy (MX).pdf More Documents & ...

  10. Application to Export Electric Energy OE Docket No. EA-386 IPR...

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    EA-386 IPR-GDF Suez Energy Marketing (Gsemna) Application from IPR-GDF SUEZ (GSEMNA) to export electric energy to Mexico. PDF icon EA-386 IPR-GDF SUEZ (GSEMNA) MX.pdf More ...

  11. Appication to Export Electric Energy OE Docket No. EA-390 Global...

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    EA-390 Global Pure Energy, LLC Application from Global Pure Energy to export electric energy to Mexico. PDF icon EA-390 Global Pure Energy (MX).pdf More Documents & Publications ...

  12. Application to Export Electric Energy OE Docket No. EA-406 Sempra...

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    Electric Energy OE Docket No. EA-406 Sempra Generation, LLC Application from Sempra to export electric energy to Mexico. PDF icon EA-406 Sempra Generation (MX).pdf More...

  13. Application to Export Electric Energy OE Docket No. EA-363-A...

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    OE Docket No. EA-363-A Noble Americas Gas & Power Corporation Application from NAG&P to export electric energy to Mexico. PDF icon EA-363-A Noble Americas G&P (MX).pdf More...

  14. Application to Export Electric Energy OE Docket No. 382 Glacial...

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    Notice Volume 76, No. 157 - Aug. 15, 2011 Application from Glacial Energy of Texas to export electric energy to Mexico. Federal Register Notice. PDF icon EA-382 Glacial MX.pdf...

  15. Application to Export Electric Energy OE Docket No. EA-407 Vitol...

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    Federal Register Notice, Volume 80, No. 42 - March 4, 2015 Application from Vitol to export electric energy to Mexico. Federal Register Notice. PDF icon EA-407 Vitol (MX).pdf...

  16. Application to Export Electric Energy OE Docket No. EA-145-E...

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    Energy OE Docket No. EA-145-E Powerex Corporation Application from Powerex Corp to export electric energy to Mexico. PDF icon EA-145-E Powerex Corp MX.pdf More Documents &...

  17. ,"U.S. Natural Gas Pipeline Imports From Mexico (MMcf)"

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    ,,"(202) 586-8800",,,"01292016 9:45:31 AM" "Back to Contents","Data 1: U.S. Natural Gas Pipeline Imports From Mexico (MMcf)" "Sourcekey","N9102MX2" "Date","U.S. Natural Gas...

  18. EIA3

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    ... WY-Wyoming Countries: AU-Australia CL-Columbia CN-Canada IS-Indonesia MX-Mexico VZ-Venezuela OT-Other (please specify) "RANK OF COAL (D)" ANT-Anthracite BIT-Bituminous ...

  19. CEKRM. FILES

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    ... Except for greater power mx&drernents, the maxbmm fee4 rate 90s a metal is the same ... operation and the mi.ting rate haa to be adJu%ted to the quality of the melt stock. ...

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    Office of Legacy Management (LM)

    Dlriaicai, Bow York c MX-808 RM B&B BTLIBXB , 8YMmr mo8Dom8rr - 1' , q,< Roforonao ir wdo' to ymr amno- 'oononminc; (L qrorrrttty af hpw-'b'lub arida Vndor It8 domestio...

  1. EA-381 E-T Global Energy, LLC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-381 E-T Global Energy, LLC Order authorizing E-T Global to export electric energy to Mexico. PDF icon EA-381 E-T Global MX.pdf More Documents & Publications EA-381 E-T Global ...

  2. EA-338-A Shell Energy North America (US), L.P. | Department of...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-338-A Shell Energy North America (US), L.P. Order authorizing Shell Energy to export electric energy to Mexico. PDF icon EA-338-A Shell Energy (MX).pdf More Documents & ...

  3. EA-48-I El Paso Electric Company | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-48-I El Paso Electric Company Order authorizing El Paso Electric Company to export electric energy to Mexico. PDF icon EA-48-I El Paso (MX).pdf More Documents & Publications ...

  4. EA-415 Lion Shield Energy, LLC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-415 Lion Shield Energy, LLC Order authorizing Lion Shield to export electric energy to Mexico. PDF icon EA-415 Lion Shield Energy (MX).pdf More Documents & Publications ...

  5. EA-387 Energia Renovable S.C., LLC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-387 Energia Renovable S.C., LLC Order authorizing Energia Renovable to export electric energy to Mexico. PDF icon EA-387 Energia Renovable (MX).pdf More Documents & Publications ...

  6. EA-373-A EDF Trading North America, LLC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-373-A EDF Trading North America, LLC Order from EDF Trading North America, LLC to export electric energy to Mexico. PDF icon EA-373-A EDF Trading N.A (MX).pdf More Documents & ...

  7. EA-357-A Hunt Electric Power Marketing, L.L.C. | Department of...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-357-A Hunt Electric Power Marketing, L.L.C. Order authorizing Hunt Electric to export electric energy to Mexico. PDF icon EA-357-A Hunt Electric Power (MX).pdf More Documents & ...

  8. EA-206-B Frontera Generation L.P. | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-206-B Frontera Generation L.P. Order authorizing Frontera Generation L.P. to export electricity to Mexico. PDF icon EA-206-B Frontera (MX).pdf More Documents & Publications ...

  9. EA-375-A Rainbow Energy Marketing Corporation | Department of...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-375-A Rainbow Energy Marketing Corporation Order authorizing Rainbow to export electric energy to Mexico. PDF icon EA-375-A Rainbow Energy (MX).pdf More Documents & Publications ...

  10. EA-289-B INTERCOM ENERGY INC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-289-B INTERCOM ENERGY INC Order authorizing Intercom Energy Inc. to export electric energy to Mexico. PDF icon EA-289-B Intercom MX.pdf More Documents & Publications EA-318-C ...

  11. EA-363-A Noble Americas Gas & Power Corporation | Department...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-363-A Noble Americas Gas & Power Corporation Order authorizing NAG&P to export electric energy to Mexico. PDF icon EA-363-A Noble Americas MX.pdf More Documents & Publications ...

  12. EA-383 Pilot Power Group Inc. | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-383 Pilot Power Group Inc. Order authorizing Pilot Power Group to export electric energy to Mexico. PDF icon EA-383 Pilot Power MX.pdf More Documents & Publications EA-289-B ...

  13. EA-405 Del Norte Energy LLC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-405 Del Norte Energy LLC Order authorizing Del Norte to export electric energy to Mexico. PDF icon EA-405 Del Norte Energy (MX).pdf More Documents & Publications Application to ...

  14. EA-106 Arizona Public Service Company | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-106 Arizona Public Service Company Order authorizing Arizona Public Service Company to export electric energy to Mexico. PDF icon EA-106 Arizona Public Service (MX).pdf More ...

  15. EA-247-D Constellation NewEnergy, Inc | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-247-D Constellation NewEnergy, Inc Order authorizing Constellation to export electric energy to Mexico. PDF icon EA-247-D Constellation NewEnergy (MX).pdf More Documents & ...

  16. EA-386 IPR-GDF Suez Energy Marketing North America, Inc. (GSEMNA...

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    EA-386 IPR-GDF Suez Energy Marketing North America, Inc. (GSEMNA) Order authorizing GSEMNA to export electric energy to Mexico. PDF icon EA-386 GSEMNA - MX.pdf More Documents & ...

  17. EA-149 PacifiCorp | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-149 PacifiCorp Order authorizing PacifiCorp to export electric energy to Mexico. PDF icon EA-149 PacifiCorp (MX).pdf More Documents & Publications EA-247-D Constellation ...

  18. EA-384 NRG Power Marketing LLC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-384 NRG Power Marketing LLC Order authorizing NRG Power Marketing to export electric energy to Mexico. PDF icon EA-384 NRGPML MX.pdf More Documents & Publications Application to ...

  19. EA-378 Cargill Power Markets LLC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-378 Cargill Power Markets LLC Order authorizing Cargill Power Markets to export electric energy to Mexico. PDF icon EA-378 CPM MX.pdf More Documents & Publications EA-384 NRG ...

  20. EA-294-B TexMex Energy, LLC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    B TexMex Energy, LLC EA-294-B TexMex Energy, LLC Order authorizing TexMex to export electric energy to Mexico. PDF icon EA-294-B TexMex MX.pdf More Documents & Publications ...

  1. EA-402 Energia Sierra Juarez U.S., LLC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-402 Energia Sierra Juarez U.S., LLC Order authorizing ESJ to export electric energy to Mexico. PDF icon EA-402 ESJUS MX.pdf More Documents & Publications Application to Export ...

  2. EA-336-A ConocoPhillips Company | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-336-A ConocoPhillips Company Order authorizing ConocoPhillips to export electric energy to Mexico. PDF icon EA-336-A ConocoPhillips (MX).pdf More Documents & Publications ...

  3. EA-413 Elan Energy Services, LLC | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    EA-413 Elan Energy Services, LLC Order authorizing Elan Energy to export electric energy to Mexico. PDF icon EA-413 Elan Energy MX.pdf More Documents & Publications Application to ...

  4. Electronic Structure, Phonon Dynamical Properties, and CO2 Capture...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Electronic Structure, Phonon Dynamical Properties, and CO2 Capture Capability of Na2-xMxZrO3 ( MLi ,K): Density-Functional Calculations and Experimental...

  5. Studies Bolster Promise of Topological Insulators

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    by: Z.-H. Pan and T. Valla (Brookhaven National Laboratory); A.V. Fedorov (ALS); D. Gardner, Y.S. Lee, and S. Chu (Massachusetts Institute of Technology); M.-X. Wang, C. Liu,...

  6. Gating of the proton-gated ion channel from Gloeobacter violaceus at pH 4

    Office of Scientific and Technical Information (OSTI)

    as revealed by X-ray crystallography (Journal Article) | SciTech Connect Journal Article: Gating of the proton-gated ion channel from Gloeobacter violaceus at pH 4 as revealed by X-ray crystallography Citation Details In-Document Search Title: Gating of the proton-gated ion channel from Gloeobacter violaceus at pH 4 as revealed by X-ray crystallography Authors: Gonzalez-Gutierrez, Giovanni ; Cuello, Luis G. ; Nair, Satish K. ; Grosman, Claudio [1] ; TTU) [2] + Show Author Affiliations UIUC (

  7. MEDIA ADVISORY

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    invited to join students in crystallography experiment May 16, 2014 MEDIA ADVISORY Los Alamos High School chemistry students to get hands-on x-ray experience LOS ALAMOS, N.M., May 16, 2014-Some 20 students from Los Alamos High School's advanced-placement chemistry class will get to put their wits and crystal-growing skills to the test Monday in the Protein Crystallography Station at the Los Alamos Research Park. The students will learn about the history and theory of X-ray crystallography in the

  8. The calibration of the WISE W1 and W2 Tully-Fisher relation

    SciTech Connect (OSTI)

    Neill, J. D. [California Institute of Technology, 1200 East California Boulevard, MC 278-17, Pasadena, CA 91125 (United States); Seibert, Mark; Scowcroft, Victoria [The Observatories of the Carnegie Institute of Washington, 813 Santa Barbara Street, Pasadena, CA 91101 (United States); Tully, R. Brent [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822 (United States); Courtois, Hlne; Sorce, Jenny G. [Institut de Physique Nucleaire, Universit Claude Bernard Lyon I, F-69100 Lyon (France); Jarrett, T. H. [University of Cape Town, Private Bag X3, Rondebosch 7701, Republic of South Africa (South Africa); Masci, Frank J. [Image Processing and Analysis Center (IPAC), California Institute of Technology, 1200 East California Boulevard, MC 100-22, Pasadena, CA 91125 (United States)

    2014-09-10

    In order to explore local large-scale structures and velocity fields, accurate galaxy distance measures are needed. We now extend the well-tested recipe for calibrating the correlation between galaxy rotation rates and luminositiescapable of providing such distance measuresto the all-sky, space-based imaging data from the Wide-field Infrared Survey Explorer (WISE) W1 (3.4 ?m) and W2 (4.6 ?m) filters. We find a correlation of line width to absolute magnitude (known as the Tully-Fisher relation, TFR) of M{sub W1}{sup b,i,k,a}=?20.35?9.56(log?W{sub mx}{sup i}?2.5) (0.54 mag rms) and M{sub W2}{sup b,i,k,a}=?19.76?9.74(log?W{sub mx}{sup i}?2.5) (0.56 mag rms) from 310 galaxies in 13 clusters. We update the I-band TFR using a sample 9% larger than in Tully and Courtois. We derive M{sub I}{sup b,i,k}=?21.34?8.95(log?W{sub mx}{sup i}?2.5) (0.46 mag rms). The WISE TFRs show evidence of curvature. Quadratic fits give M{sub W1}{sup b,i,k,a}=?20.48?8.36(log?W{sub mx}{sup i}?2.5)+3.60(log?W{sub mx}{sup i}?2.5){sup 2} (0.52 mag rms) and M{sub W2}{sup b,i,k,a}=?19.91?8.40(log?W{sub mx}{sup i}?2.5)+4.32(log?W{sub mx}{sup i}?2.5){sup 2} (0.55 mag rms). We apply an I-band WISE color correction to lower the scatter and derive M{sub C{sub W{sub 1}}}=?20.22?9.12(log?W{sub mx}{sup i}?2.5) and M{sub C{sub W{sub 2}}}=?19.63?9.11(log?W{sub mx}{sup i}?2.5) (both 0.46 mag rms). Using our three independent TFRs (W1 curved, W2 curved, and I band), we calibrate the UNION2 Type Ia supernova sample distance scale and derive H {sub 0} = 74.4 1.4(stat) 2.4(sys) km s{sup 1} Mpc{sup 1} with 4% total error.

  9. Beamline 9.0.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    flux (1.9 GeV, 400 mA) 2.8 x 1015 photonss1%BWcentral cone at 457 eV Resolving power (EE) Undulator bandwidth or 1,000 Endstations Serial crystallography Diffractive...

  10. ALSNews Vol. 320

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." Read more... Contact: This e-mail address is being...

  11. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    AlOx Fe, oxidation at the Fe4N AlOx interface creates Fe3O4, leading to negativemore ... heterostructures with well-controlled crystallography and interface structures. ...

  12. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    11.3.1 Print Tuesday, 20 October 2009 09:22 Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous...

  13. ALSNews Vol. 320

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." Read more... ...

  14. Cool Magnetic Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." ...

  15. ALSNews Vol. 351

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    is being protected from spambots. You need JavaScript enabled to view it . International Summer School of Crystallography Hamburg, Germany: May 11-17, 2014 UEC Corner User Meeting...

  16. Gating of the proton-gated ion channel from Gloeobacter violaceus...

    Office of Scientific and Technical Information (OSTI)

    Title: Gating of the proton-gated ion channel from Gloeobacter violaceus at pH 4 as revealed by X-ray crystallography Authors: Gonzalez-Gutierrez, Giovanni ; Cuello, Luis G. ; ...

  17. SSRLUO 2015 Executive Committee Members | Stanford Synchrotron...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... spectroscopy, micro-X-ray fluorescence mapping, X-ray micro-tomography) with bulk ... crystallography as a graduate student by working on problems in DNA structure with Dr. ...

  18. Michael Levitt and Computational Biology

    Office of Scientific and Technical Information (OSTI)

    At that time, X-ray crystallography was used to ascertain the location of atoms like hydrogen, carbon and oxygen in larger molecules like proteins or DNA. Researchers then used the ...

  19. CX-013808: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Understanding the Interactions of Seawater Ions with Amidoxime through X-Ray Crystallography - The University of Alabama CX(s) Applied: B3.6Date: 06/25/2015 Location(s): IdahoOffices(s): Nuclear Energy

  20. MEDIA ADVISORY

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    advanced-placement chemistry class will get to put their wits and crystal-growing skills to the test Monday in the Protein Crystallography Station at the Los Alamos Research...

  1. GCPCC home

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Prospective users can contact us via e-mail at hbellamyatlsudotedu or call Henry Bellamy at (225) 578- 9342. We continue to offer mail-in crystallography to both...

  2. News Item

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Defining Structure in Synthetic Proteins Predicted 3-dimensional structures, an N-aryl trimer and N-alkyl trimer (top) and a larger cyclic nonamer (bottom) later confirmed by X-ray crystallography results. Scientific Achievement Blind conformational predictions were performed for 3 new peptoids using Replica Exchange Molecular Dynamics simulation and Quantum Mechanical refinement. Subsequent comparison with the 3D structure determined by X-ray crystallography showed these predictions to be

  3. John A Krommes | Princeton Plasma Physics Lab

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Johann Deisenhofer, Crystallography, and Proteins Resources with Additional Information Johann Deisenhofer Courtesy of UT Southwestern Medical Center "Johann Deisenhofer, Ph.D. is a Professor at UT Southwestern who shared the 1988 Nobel Prize in Chemistry for his research using X-ray crystallography to elucidate for the first time the three-dimensional structure of a large membrane-bound protein molecule. This structure helped explain the process of photosynthesis, by which sunlight is

  4. LOS ALAMOS, N.M., October 9, 2012-Researchers at Los Alamos National

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    crystallography aids drug design October 9, 2012 Precisely tailored pharmaceuticals could reduce medical side effects LOS ALAMOS, N.M., October 9, 2012-Researchers at Los Alamos National Laboratory have used neutron crystallography for the first time to determine the structure of a clinical drug in complex with its human target enzyme. Seeing the detailed structure of the bonded components provides insights into developing more effective drugs with fewer side effects for patients. - 2 - The

  5. Bioscience

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Bioscience Print Bioscience research at the ALS can be divided into two areas: general biology (microscopy/spectroscopy) and structural biology (crystallography/diffraction). These fields provide complementary approaches to the study of living organisms from the molecular to the cellular levels. Crystallography is used to determine the atomic-resolution, three-dimensional structures of proteins and nucleic acids-the building blocks of life-as well as complexes of these molecules, the

  6. NSLS 2007 Activity Report (National Synchrotron Light Source Activity Report 2007)

    SciTech Connect (OSTI)

    Miller ,L.; Nasta, K.

    2008-05-01

    The National Synchrotron Light Source is one of the world's most productive and cost-effective user facilities. With 2,219 individual users, about 100 more than last year, and a record-high 985 publications, 2007 was no exception. In addition to producing an impressive array of science highlights, which are included in this Activity Report, many NSLS users were honored this year for their scientific accomplishments. Throughout the year, there were major strides in the development of the scientific programs by strengthening strategic partnerships with major research resources and with the Center for Functional Nanomaterials (CFN). Of particular note, the Consortium for Materials Properties Research in Earth Sciences (COMPRES) received renewed funding for the next five years through the National Science Foundation. COMPRES operates four high-pressure NSLS beamlines--X17B2, X17B3, X17C, and U2A--and serves the earth science community as well as the rapidly expanding segment of researchers using high-pressure techniques in materials, chemical, and energy-related sciences. A joint appointment was made between the NSLS and Stony Brook University to further enhance interactions with COMPRES. There was major progress on two key beamline projects outlined in the Five-Year Strategic Plan: the X25 beamline upgrade and the construction of the X9 small angle scattering (SAXS) beamline. The X25 overhaul, which began with the installation of the in-vacuum mini-gap undulator (MGU) in January 2006, is now complete. X25 is once again the brightest beamline for macromolecular crystallography at the NSLS, and in tandem with the X29 undulator beamline, it will keep the NSLS at the cutting edge in this important area of research. Upgrade work associated with the new MGU and the front end for the X9 SAXS beamline--jointly developed by the NSLS and the CFN--also was completed. Beamline X9 will host the SAXS program that currently exists at beamline X21 and will provide new microbeam SAXS capabilities and much-needed beam time for the life sciences, soft condensed matter physics, and nanoscience communities. Looking toward the future, a significant step has been made in expanding the user base and diversifying the work force by holding the first Historically Black Colleges and Universities (HBCU) Professors' Workshop. The workshop, which brought 11 professors to the NSLS to learn how to become successful synchrotron users, concluded with the formation of an HBCU User Consortium. Finally, significant contributions were made in optics and detector development to enhance the utilization of the NSLS and address the challenges of NSLS-II. In particular, x-ray detectors developed by the NSLS Detector Section have been adopted by an increasing number of research programs both at the NSLS and at light sources around the world, speeding up measurement times by orders of magnitude and making completely new experiments feasible. Significant advances in focusing and high-energy resolution optics have also been made this year.

  7. Next-Generation Photon Sources for Grand Challenges in Science and Energy

    SciTech Connect (OSTI)

    2009-05-01

    The next generation of sustainable energy technologies will revolve around transformational new materials and chemical processes that convert energy efficiently among photons, electrons, and chemical bonds. New materials that tap sunlight, store electricity, or make fuel from splitting water or recycling carbon dioxide will need to be much smarter and more functional than today's commodity-based energy materials. To control and catalyze chemical reactions or to convert a solar photon to an electron requires coordination of multiple steps, each carried out by customized materials and interfaces with designed nanoscale structures. Such advanced materials are not found in nature the way we find fossil fuels; they must be designed and fabricated to exacting standards, using principles revealed by basic science. Success in this endeavor requires probing, and ultimately controlling, the interactions among photons, electrons, and chemical bonds on their natural length and time scales. Control science - the application of knowledge at the frontier of science to control phenomena and create new functionality - realized through the next generation of ultraviolet and X-ray photon sources, has the potential to be transformational for the life sciences and information technology, as well as for sustainable energy. Current synchrotron-based light sources have revolutionized macromolecular crystallography. The insights thus obtained are largely in the domain of static structure. The opportunity is for next generation light sources to extend these insights to the control of dynamic phenomena through ultrafast pump-probe experiments, time-resolved coherent imaging, and high-resolution spectroscopic imaging. Similarly, control of spin and charge degrees of freedom in complex functional materials has the potential not only to reveal the fundamental mechanisms of high-temperature superconductivity, but also to lay the foundation for future generations of information science. This report identifies two aspects of energy science in which next-generation ultraviolet and X-ray light sources will have the deepest and broadest impact: (1) The temporal evolution of electrons, spins, atoms, and chemical reactions, down to the femtosecond time scale. (2) Spectroscopic and structural imaging of nano objects (or nanoscale regions of inhomogeneous materials) with nanometer spatial resolution and ultimate spectral resolution. The dual advances of temporal and spatial resolution promised by fourth-generation light sources ideally match the challenges of control science. Femtosecond time resolution has opened completely new territory where atomic motion can be followed in real time and electronic excitations and decay processes can be followed over time. Coherent imaging with short-wavelength radiation will make it possible to access the nanometer length scale, where intrinsic quantum behavior becomes dominant. Performing spectroscopy on individual nanometer-scale objects rather than on conglomerates will eliminate the blurring of the energy levels induced by particle size and shape distributions and reveal the energetics of single functional units. Energy resolution limited only by the uncertainty relation is enabled by these advances. Current storage-ring-based light sources and their incremental enhancements cannot meet the need for femtosecond time resolution, nanometer spatial resolution, intrinsic energy resolution, full coherence over energy ranges up to hard X-rays, and peak brilliance required to enable the new science outlined in this report. In fact, the new, unexplored territory is so expansive that no single currently imagined light source technology can fulfill the whole potential. Both technological and economic challenges require resolution as we move forward. For example, femtosecond time resolution and high peak brilliance are required for following chemical reactions in real time, but lower peak brilliance and high repetition rate are needed to avoid radiation damage in high-resolution spatial imaging and to avoid space-charge broadenin

  8. Theoretical Studies in Chemical Kinetics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Studies in Chemical Kinetics ^ ^ iCi| under AEC Contract A T (30-1)-3780 " ■ ' Annual Report (1970) Principal In-vestigator: Martin Karpins Institution: Harvard University The research performed under this contract can best be sunmarized under several headings. (a) Alkali-Halideg Alkali-Halide (MX^ M*X*) Exchange Reactions. This project is being continued. A careful study of certain parameters obtained from alkali-halide crystals and used in the first surface for the KCl, NaBr were not

  9. LANL

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    MX Factor A Peacekeeper missile being test-launched from Vandenberg Air Force Base, CA. The Peacekeeper, also known as the MX missile (for Missile-eXperimental), was a land-based, intercontinental ballistic missile deployed starting in 1986. The Peacekeeper carried up to 10 re-entry vehicles, each armed with a nuclear warhead. The last of the Peacekeeper missiles was decommissioned in 2005. (Photo: U.S. Air Force.) Test films played a strategic-planning role in the debates of the late 1970s and

  10. SSRLUO 2002 Executive Committee Members | Stanford Synchrotron...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Pingitore University of Texas at El Paso Environmental & Geosciences El Paso, TX 79968-0555 Phone: 915-747-5754 Fax: 915-747-5073 E-mail: nick@geo.utep.edu MACROMOLECULAR...

  11. RapiData 2015

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Data Collection and Structure Solving: A Practical Course in Macromolecular X-Ray Diffraction Measurement May 3-8, 2015 RapiData 2015 Download Image 1 | Download image 2...

  12. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Advances in Fiber Diffraction of Macromolecular Assembles Orgel, Joseph P.R.O ; Irving, Thomas C. July 2015 , 2013; Wiley;NA;Robert A. Meyers, eds.;online- Grid Window Tests on an ...

  13. Center for Nanophase Materials Sciences (CNMS) - Functional Polymer...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of non-covalent interactions in the self-assembly of energy-responsive macromolecular systems. Here the focus is on substrate-free (solution-phase) assembly of conjugated...

  14. 99M-Technetium labeled tin colloid radiopharmaceuticals

    DOE Patents [OSTI]

    Winchell, Harry S.; Barak, Morton; Van Fleet, III, Parmer

    1976-07-06

    An improved 99m-technetium labeled tin(II) colloid, size-stabilized for reticuloendothelial organ imaging without the use of macromolecular stabilizers and a packaged tin base reagent and an improved method for making it are disclosed.

  15. Center for Nanophase Materials Sciences - Summer Newsletter 2010

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    in Kingsport, Tennessee as a Research Chemist where I worked in the Specialty Plastics Business. I joined the CNMS in 2007 as part of the Macromolecular Nanomaterials Group and...

  16. Molecular Foundry

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Yi Liu Liu Facility Director (acting), Organic and Macromolecular Synthesis YLiu@lbl.gov 510.486.6287 personal website Biography Yi Liu is the Director (acting) of the Organic and Macromolecular Synthesis Facility. He obtained a Ph.D. in Chemistry in 2004 from the University of California, Los Angeles under the direction of Sir. J. Fraser Stoddart. After his postdoctoral research with Professor K. Barry Sharpless at the Scripps Research Institute, San Diego, he joined the Foundry in 2006 as an

  17. Large-Scale Delamination of Multi-Layers Transition Metal Carbides and Carbonitrides MXenes

    SciTech Connect (OSTI)

    Abdelmalak, Michael Naguib; Unocic, Raymond R; Armstrong, Beth L; Nanda, Jagjit

    2015-01-01

    Herein we report on a general approach to delaminate multi-layered MXenes using an organic base to induce swelling that in turn weakens the bonds between the MX layers. Simple agitation or mild sonication of the swollen MXene in water resulted in the large-scale delamination of the MXene layers. The delamination method is demonstrated for vanadium carbide, and titanium carbonitrides MXenes.

  18. Workbook Contents

    U.S. Energy Information Administration (EIA) Indexed Site

    Cubic Feet)" "Sourcekey","N9132MX3" "Date","Price of U.S. Natural Gas Pipeline Exports to Mexico (Dollars per Thousand Cubic Feet)" 31228,3.99 31593,3.49 31958,3.18 32324,3.21...

  19. Advanced Photon Source Directory | Advanced Photon Source

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    XSD-MPE XSD-MX XSD-OPT XSD-QA XSD-SDM XSD-SPC XSD-SRS XSD-SSM XSD-TRR XSD-XMI Enter the terms you wish to search for. Try this if you're struggling to find the person you are...

  20. FINE-SCALE STRUCTURES OF FLUX ROPES TRACKED BY ERUPTING MATERIAL

    SciTech Connect (OSTI)

    Li Ting; Zhang Jun E-mail: zjun@nao.cas.cn

    2013-06-20

    We present Solar Dynamics Observatory observations of two flux ropes tracked out by material from a surge and a failed filament eruption on 2012 July 29 and August 4, respectively. For the first event, the interaction between the erupting surge and a loop-shaped filament in the east seems to 'peel off' the filament and add bright mass into the flux rope body. The second event is associated with a C-class flare that occurs several minutes before the filament activation. The two flux ropes are, respectively, composed of 85 {+-} 12 and 102 {+-} 15 fine-scale structures, with an average width of about 1.''6. Our observations show that two extreme ends of the flux rope are rooted in opposite polarity fields and each end is composed of multiple footpoints (FPs) of fine-scale structures. The FPs of the fine-scale structures are located at network magnetic fields, with magnetic fluxes from 5.6 Multiplication-Sign 10{sup 18} Mx to 8.6 Multiplication-Sign 10{sup 19} Mx. Moreover, almost half of the FPs show converging motion of smaller magnetic structures over 10 hr before the appearance of the flux rope. By calculating the magnetic fields of the FPs, we deduce that the two flux ropes occupy at least 4.3 Multiplication-Sign 10{sup 20} Mx and 7.6 Multiplication-Sign 10{sup 20} Mx magnetic fluxes, respectively.

  1. UNITED STATES GOVERNMENT

    Office of Legacy Management (LM)

    Menxmmhmz 9 1 UNITED STATES GOVERNMENT i TO : ThcFFles . mx.f I A. B. Piccct, +3lation section : DATE: .@.eti 16, 1949 SUBJECT: VISIT To HAVY OFfDHAlfCE DEPOT, EARIZ, B.J. FmmlTo...

  2. 1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Holistic data analysis and modeling poised to transform protein X-ray crystallography March 29, 2016 Diffuse data integrated in 3-D to reveal dynamics in protein crystals LOS ALAMOS, N.M., March 29, 2016-A new 3-D modeling and data-extraction technique is about to transform the field of X-ray crystallography, with potential benefits for both the pharmaceutical industry and structural biology. A paper this week in Proceedings of the National Academy of Sciences describes the improved blending of

  3. Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery

    SciTech Connect (OSTI)

    Medina, Jesus R.; Blackledge, Charles W.; Heerding, Dirk A.; Campobasso, Nino; Ward, Paris; Briand, Jacques; Wright, Lois; Axten, Jeffrey M.

    2012-05-29

    Fragment screening of phosphoinositide-dependent kinase-1 (PDK1) in a biochemical kinase assay afforded hits that were characterized and prioritized based on ligand efficiency and binding interactions with PDK1 as determined by NMR. Subsequent crystallography and follow-up screening led to the discovery of aminoindazole 19, a potent leadlike PDK1 inhibitor with high ligand efficiency. Well-defined structure-activity relationships and protein crystallography provide a basis for further elaboration and optimization of 19 as a PDK1 inhibitor.

  4. Data Exploration Toolkit for serial diffraction experiments

    Office of Scientific and Technical Information (OSTI)

    papers Acta Crystallographies Section D Biological Crystallography ISSN 1399-0047 Oliver B. Zeldin,a,b Aaron S. Brewster,c Johan Hattne,d Monarin Uervirojnangkoorn,a,b Artem Y. Lyubimov,a,b Qiangjun Zhou,a,b Minglei Zhao,a,b William I. Weis,a,e,f Nicholas K. Sauterc and Axel T. Brungera,b,e,f* "Department of Molecular and Cellular Physiology, Stanford University, USA, bHoward Hughes Medical Institute, USA, cPhysical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA

  5. Assembly and Evolution of Complex Fe-S Clusters as Revealed by X-ray

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Crystallography Assembly and Evolution of Complex Fe-S Clusters as Revealed by X-ray Crystallography Complex Fe-S cluster-containing enzymes are ubiquitous in nature where they are involved in a number of fundamental reactions for life including carbon dioxide fixation, nitrogen fixation, and hydrogen metabolism. One of the more complex and unusual biological clusters is found in the [FeFe]-hydrogenase. The active-site H-cluster in these enzymes has a [4Fe-4S] subcluster bridged via a

  6. De-icing: recovery of diffraction intensities in the presence of ice rings

    SciTech Connect (OSTI)

    Chapman, Michael S.; Somasundaram, Thayumanasamy

    2010-11-03

    Macromolecular structures are routinely determined at cryotemperatures using samples flash-cooled in the presence of cryoprotectants. However, sometimes the best diffraction is obtained under conditions where ice formation is not completely ablated, with the result that characteristic ice rings are superimposed on the macromolecular diffraction. In data processing, the reflections that are most affected by the ice rings are usually excluded. Here, an alternative approach of subtracting the ice diffraction is tested. High completeness can be retained with little adverse effect upon the quality of the integrated data. This offers an alternate strategy when high levels of cryoprotectant lead to loss of crystal quality.

  7. Visio-LHCONE VRF 2012-04-30.vsd

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    NORDUnet, Copenhagen, Denmark NDGF T1: 109.105.124.0/22 NDGF AS39590 NDGF T1 NORDUNet MX480 NDGF AS39590 NDGF T1 NORDUNet MX480 VRF P2P VRF P2P Amsterdam, Netherlands GEANT LHCONE VRF xxxx ???, 1G V111 10/10G Milan T1600 Paris T1600 Madrid T640 Frankfurt T1600 xxxx DESY Hamb. GSI Darm. KIT Karl. RWTH Aach. xxxx DFN (Germany) DE-KIT, AS 34878: 192.108.45.0/24 192.108.46.0/23 xxxx LHC T1/2/3: xxxx GARR (Italy) CNAF-T1:131.154.128.0/17 INFN Napoli T2: 90.147.67.0/24 V111 10Gbps PIC 6500 V111 1G

  8. Visio-LHCONE VRF 2012-07-02.vsd

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    GARR (Italy) CNAF-T1:131.154.128.0/17 INFN Napoli T2: 90.147.67.0/24 V111 10Gbps PIC 6500 V111 1G GEANT T1600 SARA (Netherlands) NL T1: ASGC M320 1/10G V111 20Gbps 10G to T1 1G -> 10G to T2s Geneva T1600 CERN VRF peering VLAN 111 to GEANT LHCONE VRF CERN VRF peering USLHCNet CoreDirector GEANT Alcatel MCC SURFNet xxxx 10G/10G V111 10/10G NORDUNet MX480 20G shared, NORDUnet 10G shared, NORDUnet to MAN LAN SARA MX960 NIKHEF Deel MLX16 xxxx RENATER (France) GRIF-IN2P3.Orsay: 134.158.72.0/23,

  9. Introduction

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Peacekeeper (MX) is a four-stage intercontinental ballistic missile capable of carrying up to ten independently-targetable reentry vehicles with greater accuracy than any other ballistic missile. Its design combines advanced technology in fuels, guidance, nozzle design, and motor construction with protection against the hostile nuclear environment associated with land- based systems. Several Air Force Peacekeeper research and testing experiments took place from 1978 through 1982 in Area 25 of

  10. Application to Export Electric Energy OE Docket No. EA-145-E Powerex

    Energy Savers [EERE]

    Corporation | Department of Energy Corporation Application to Export Electric Energy OE Docket No. EA-145-E Powerex Corporation Application from Powerex Corp to export electric energy to Mexico. PDF icon EA-145-E Powerex Corp MX.pdf More Documents & Publications Application to Export Electric Energy OE Docket No. EA-145-E Powerex Corp: Comment from Jean Public EA-145-E Powerex Corp. Application to Export Electric Energy OE Docket No. EA-318-C AEP

  11. Application to Export Electric Energy OE Docket No. EA-145-E Powerex

    Energy Savers [EERE]

    Corporation: Federal Register Notice, Volume 78, No. 213 - Nov. 4, 2013 | Department of Energy Corporation: Federal Register Notice, Volume 78, No. 213 - Nov. 4, 2013 Application to Export Electric Energy OE Docket No. EA-145-E Powerex Corporation: Federal Register Notice, Volume 78, No. 213 - Nov. 4, 2013 Application from Powerex Corp to transmit electric energy to Mexico. Federal Register Notice. PDF icon EA-145-E Powerex Corp (MX).pdf More Documents & Publications Application to

  12. Application to Export Electric Energy OE Docket No. EA-336-A ConocoPhillips

    Energy Savers [EERE]

    Company | Department of Energy 6-A ConocoPhillips Company Application to Export Electric Energy OE Docket No. EA-336-A ConocoPhillips Company Application from ConocoPhillips Company to export electric energy to Mexico. PDF icon EA-336-A ConocoPhillips (MX).pdf More Documents & Publications EA-336-A ConocoPhillips Company EA-336 ConocoPhillips Company Application to Export Electric Energy OE Docket No. EA-387 Energia Renovable S.C, LLC

  13. Application to Export Electric Energy OE Docket No. EA-375-A Rainbow Energy

    Energy Savers [EERE]

    Marketing Corporation | Department of Energy 5-A Rainbow Energy Marketing Corporation Application to Export Electric Energy OE Docket No. EA-375-A Rainbow Energy Marketing Corporation Application from Rainbow to transmit electric energy to Mexico. PDF icon EA-375-A Rainbow Energy (MX).pdf More Documents & Publications EA-375-A Rainbow Energy Marketing Corporation Application to Export Electric Energy OE Docket No. EA-375-A Rainbow Energy Marketing Corporation: Federal Register Notice,

  14. Application to Export Electric Energy OE Docket No. EA-384 NRG Power

    Energy Savers [EERE]

    Marketing LLC | Department of Energy LLC Application to Export Electric Energy OE Docket No. EA-384 NRG Power Marketing LLC Application from NRG Power Mktg to export electric energy to Mexico. PDF icon EA-384 NRG Power Mktg (MX).pdf More Documents & Publications EA-384 NRG Power Marketing LLC Application to Export Electric Energy OE Docket No. EA-401 Lonestar Power Marketing LLC Application to Export Electric Energy OE Docket No. EA-403 Frontera Marketing, LLC

  15. Application to Export Electric Energy OE Docket No. EA-406 Sempra

    Energy Savers [EERE]

    Generation, LLC | Department of Energy LLC Application to Export Electric Energy OE Docket No. EA-406 Sempra Generation, LLC Application from Sempra to export electric energy to Mexico. PDF icon EA-406 Sempra Generation (MX).pdf More Documents & Publications EA-406 Sempra Generation, LLC Application to Export Electric Energy OE Docket No. EA-406 Sempra Generation, LLC: Federal Register Notice, Volume 80, No. 42 - March 4, 2015 Record of Categorical Exclusiom (CX) Determination, Office of

  16. Application to Export Electric Energy OE Docket No. EA-406 Sempra

    Energy Savers [EERE]

    Generation, LLC: Federal Register Notice, Volume 80, No. 42 - March 4, 2015 | Department of Energy LLC: Federal Register Notice, Volume 80, No. 42 - March 4, 2015 Application to Export Electric Energy OE Docket No. EA-406 Sempra Generation, LLC: Federal Register Notice, Volume 80, No. 42 - March 4, 2015 Application from Sempra to export electric energy to Mexico. Federal Register Notice. PDF icon EA-406 Sempra Generation (MX).pdf More Documents & Publications Application to Export

  17. Application to Export Electric Energy OE Docket No. EA-407 Vitol Inc. |

    Energy Savers [EERE]

    Department of Energy Application to Export Electric Energy OE Docket No. EA-407 Vitol Inc. Application from Vitol to export electric energy to Mexico. PDF icon EA-407 Vitol Inc. (MX).pdf More Documents & Publications Application to Export Electric Energy OE Docket No. EA-407 Vitol Inc.: Federal Register Notice, Volume 80, No. 42 - March 4, 2015 EA-407 Vitol Inc. Application to Export Electric Energy OE Docket No. EA-387 Energia Renovable S.C, LLC

  18. Application to Export Electric Energy OE Docket No. EA-407 Vitol Inc.:

    Energy Savers [EERE]

    Federal Register Notice, Volume 80, No. 42 - March 4, 2015 | Department of Energy : Federal Register Notice, Volume 80, No. 42 - March 4, 2015 Application to Export Electric Energy OE Docket No. EA-407 Vitol Inc.: Federal Register Notice, Volume 80, No. 42 - March 4, 2015 Application from Vitol to export electric energy to Mexico. Federal Register Notice. PDF icon EA-407 Vitol (MX).pdf More Documents & Publications Application to Export Electric Energy OE Docket No. EA-407 Vitol Inc.

  19. Application to Export Electric Energy OE Docket No. EA-413 Elan Energy

    Energy Savers [EERE]

    Services, LLC | Department of Energy 3 Elan Energy Services, LLC Application to Export Electric Energy OE Docket No. EA-413 Elan Energy Services, LLC Application from Elan Energy Services to export electric energy to Mexico. PDF icon EA-413 Elan Energy Services (MX).pdf More Documents & Publications EA-413 Elan Energy Services, LLC Application to Export Electric Energy OE Docket No. EA-413 Elan Energy Services, LLC: Federal Register Notice, Volume 80, No. 134 - July 14, 2015 Application

  20. Application to Export Electric Energy OE Docket No. EA-289-C Intercom

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Energy, Inc.: Federal Register Notice, Volume 81, No. 61 - March 30, 2016 | Department of Energy -C Intercom Energy, Inc.: Federal Register Notice, Volume 81, No. 61 - March 30, 2016 Application to Export Electric Energy OE Docket No. EA-289-C Intercom Energy, Inc.: Federal Register Notice, Volume 81, No. 61 - March 30, 2016 Application from Intercom to export electric energy to Mexico. Federal Register Notice. PDF icon EA-289-C Intercom Energy MX.pdf More Documents & Publications

  1. Application to Export Electric Energy OE Docket No. EA-318-C AEP |

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Department of Energy 18-C AEP Application to Export Electric Energy OE Docket No. EA-318-C AEP Application from AEP to export electric energy to Mexico. PDF icon EA-318-C AEP EP MX.pdf More Documents & Publications EA-318-C AEP Energy Partners, Inc. Application to Export Electric Energy OE Docket No. EA-145-E Powerex Corporation Application to Export Electric Energy OE Docket No. EA-318-B AEP Energy Partners

  2. Application to Export Electric Energy OE Docket No. EA-401 Lonestar Power

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Marketing LLC | Department of Energy LLC Application to Export Electric Energy OE Docket No. EA-401 Lonestar Power Marketing LLC Application from Lonestar to export electric energy to Mexico. PDF icon EA-401 Lonestar (MX).pdf More Documents & Publications Application to Export Electric Energy OE Docket No. EA-401 Lonestar Power Marketing LLC: Federal Register Notice, Volume 79, No. 116 - June 17, 2014 Application to Export Electric Energy OE Docket No. EA-401 Lonestar Power Marketing

  3. Application to Export Electric Energy OE Docket No. EA-401 Lonestar Power

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Marketing LLC: Federal Register Notice, Volume 79, No. 116 - June 17, 2014 | Department of Energy Federal Register Notice, Volume 79, No. 116 - June 17, 2014 Application to Export Electric Energy OE Docket No. EA-401 Lonestar Power Marketing LLC: Federal Register Notice, Volume 79, No. 116 - June 17, 2014 Application from Lonestar to export electric energy to Mexico. Federal Register Notice. PDF icon EA-401 Lonestar (MX).pdf More Documents & Publications Application to Export Electric

  4. Application to Export Electric Energy OE Docket No. EA-403 Frontera

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Marketing, LLC | Department of Energy 3 Frontera Marketing, LLC Application to Export Electric Energy OE Docket No. EA-403 Frontera Marketing, LLC Application from Frontera Marketing to export electric energy to Mexico. PDF icon EA-403 Frontera Marketing (MX).pdf More Documents & Publications EA-403 Frontera Marketing, LLC Record of Categorical Exclusion (CX) Determination, Office of Electricity Delivery and Energy Reliability (OE): EA-403 Frontera Marketing,

  5. Application to Export Electric Energy OE Docket No. EA-413 Elan Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Services, LLC: Federal Register Notice, Volume 80, No. 134 - July 14, 2015 | Department of Energy 3 Elan Energy Services, LLC: Federal Register Notice, Volume 80, No. 134 - July 14, 2015 Application to Export Electric Energy OE Docket No. EA-413 Elan Energy Services, LLC: Federal Register Notice, Volume 80, No. 134 - July 14, 2015 Application from Elan Energy Services to export electric energy to Mexico. Federal Register Notice. PDF icon EA-413 Elan Energy Svcs. (MX).pdf More Documents &

  6. Record of Categorical Exclusion (CX) Determination, Office of Electricity

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Delivery and Energy Reliability (OE): EA-403 Frontera Marketing, LLC | Department of Energy 3 Frontera Marketing, LLC Record of Categorical Exclusion (CX) Determination, Office of Electricity Delivery and Energy Reliability (OE): EA-403 Frontera Marketing, LLC Application from Frontera Marketing to export electric energy to Mexico. Record of Categorical Exclusion. PDF icon EA-403 Frontera Marketing (MX).pdf More Documents & Publications Application to Export Electric Energy OE Docket No.

  7. EMERGING DIMMINGS OF ACTIVE REGIONS OBSERVED BY THE SOLAR DYNAMICS OBSERVATORY

    SciTech Connect (OSTI)

    Zhang Jun; Yang Shuhong [Key Laboratory of Solar Activity, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China); Liu Yang; Sun Xudong, E-mail: zjun@nao.cas.cn, E-mail: shuhongyang@nao.cas.cn, E-mail: yliu@sun.stanford.edu, E-mail: xudong@sun.stanford.edu [W. W. Hansen Experimental Physics Laboratory, Stanford University, Stanford, CA 94305-4085 (United States)

    2012-12-01

    Using the observations from the Atmospheric Imaging Assembly and the Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory, we statistically investigate the emerging dimmings (EDs) of 24 isolated active regions (IARs) from 2010 June to 2011 May. All the IARs show EDs in lower-temperature lines (e.g., 171 A) at their early emerging stages. Meanwhile, in higher temperature lines (e.g., 211 A), the ED regions brighten continuously. There are two types of EDs: fan-shaped and halo-shaped. There are 19 fan-shaped EDs and 5 halo-shaped ones. The EDs appear to be delayed by several to more than ten hours relative to the first emergence of the IARs. The shortest delay is 3.6 hr and the longest is 19.0 hr. The EDs last from 3.3 hr to 14.2 hr, with a mean duration of 8.3 hr. Before the appearance of the EDs, the emergence rate of the magnetic flux of the IARs is between 1.2 Multiplication-Sign 10{sup 19} Mx hr{sup -1} to 1.4 Multiplication-Sign 10{sup 20} Mx hr{sup -1}. The larger the emergence rate is, the shorter the delay time is. While the dimmings appear, the magnetic flux of the IARs ranges from 8.8 Multiplication-Sign 10{sup 19} Mx to 1.3 Multiplication-Sign 10{sup 21} Mx. These observations imply that the reconfiguration of the coronal magnetic fields due to reconnection between the newly emerging flux and the surrounding existing fields results in a new thermal distribution which leads to a dimming for the cooler channel (171 A) and brightening in the warmer channels.

  8. Ambient-pressure organic superconductor

    DOE Patents [OSTI]

    Williams, Jack M.; Wang, Hsien-Hau; Beno, Mark A.

    1986-01-01

    A new class of organic superconductors having the formula (ET).sub.2 MX.sub.2 wherein ET represents bis(ethylenedithio)-tetrathiafulvalene, M is a metal such as Au, Ag, In, Tl, Rb, Pd and the like and X is a halide. The superconductor (ET).sub.2 AuI.sub.2 exhibits a transition temperature of 5 K which is high for organic superconductors.

  9. Ambient-temperature superconductor symetrical metal-dihalide bis-(ethylenedithio)-tetrathiafulvalene compounds

    DOE Patents [OSTI]

    Williams, Jack M.; Wang, Hsien-Hau; Beno, Mark A.

    1987-01-01

    A new class of organic superconductors having the formula (ET).sub.2 MX.sub.2 wherein ET represents bis(ethylenedithio)-tetrathiafulvalene, M is a metal such as Au, Ag, In, Tl, Rb, Pd and the like and X is a halide. The superconductor (ET).sub.2 AuI.sub.2 exhibits a transition temperature of 5 K. which is high for organic superconductors.

  10. S-H bond activation in H{sub 2}S and thiols by [RhMn(CO){sub 4}(Ph{sub 2}PCH{sub 2}PPh{sub 2}){sub 2}]. Compounds containing terminal or bridging sulfhydryl and thiolato groups

    SciTech Connect (OSTI)

    Li-Sheng Wang; McDonald, R.; Cowie, M. [Univ. of Alberta, Edmonton (Canada)

    1994-08-17

    A rhodium-magnesium carbonyl-phosphines reacted with thiols to yield the products of S-H addition. Further reactions result in bridging sulfide can be alkylated or protonated at the sulfur. The compound, [RhMn(CO){sub 4}({mu}-S)(dppm){sub 2}], was structurally characterized by X-ray crystallography.

  11. Simultaneous dynamic electrical and structural measurements of functional materials

    SciTech Connect (OSTI)

    Vecchini, C.; Stewart, M.; Muñiz-Piniella, A.; Wooldridge, J.; Thompson, P.; McMitchell, S. R. C.; Bouchenoire, L.; Brown, S.; Wermeille, D.; Lucas, C. A.; Lepadatu, S.; Bikondoa, O.; Hase, T. P. A.; Lesourd, M.; Dontsov, D.; Cain, M. G.

    2015-10-15

    A new materials characterization system developed at the XMaS beamline, located at the European Synchrotron Radiation Facility in France, is presented. We show that this new capability allows to measure the atomic structural evolution (crystallography) of piezoelectric materials whilst simultaneously measuring the overall strain characteristics and electrical response to dynamically (ac) applied external stimuli.

  12. Batch crystallization of rhodopsin for structural dynamics using an X-ray free-electron laser

    SciTech Connect (OSTI)

    Wu, Wenting; Nogly, Przemyslaw; Rheinberger, Jan; Kick, Leonhard M.; Gati, Cornelius; Nelson, Garrett; Deupi, Xavier; Standfuss, Jrg; Schertler, Gebhard; Panneels, Valrie

    2015-06-27

    A new batch preparation method is presented for high-density micrometre-sized crystals of the G protein-coupled receptor rhodopsin for use in time-resolved serial femtosecond crystallography at an X-ray free-electron laser using a liquid jet. Rhodopsin is a membrane protein from the G protein-coupled receptor family. Together with its ligand retinal, it forms the visual pigment responsible for night vision. In order to perform ultrafast dynamics studies, a time-resolved serial femtosecond crystallography method is required owing to the nonreversible activation of rhodopsin. In such an approach, microcrystals in suspension are delivered into the X-ray pulses of an X-ray free-electron laser (XFEL) after a precise photoactivation delay. Here, a millilitre batch production of high-density microcrystals was developed by four methodical conversion steps starting from known vapour-diffusion crystallization protocols: (i) screening the low-salt crystallization conditions preferred for serial crystallography by vapour diffusion, (ii) optimization of batch crystallization, (iii) testing the crystal size and quality using second-harmonic generation (SHG) imaging and X-ray powder diffraction and (iv) production of millilitres of rhodopsin crystal suspension in batches for serial crystallography tests; these crystals diffracted at an XFEL at the Linac Coherent Light Source using a liquid-jet setup.

  13. 456th Brookhaven Lecture

    ScienceCinema (OSTI)

    Allen Orville

    2010-09-01

    Orville presents ?Getting More From Less: Correlated Single-Crystal Spectroscopy and X-ray Crystallography at the NSLS? in which he discusses how researchers can use many different tools and techniques to study atomic structure and electronic structure to provide insights into chemistry.

  14. Crystallographic attributes of a shape-memory alloy

    SciTech Connect (OSTI)

    Bhattacharya, K.

    1999-01-01

    Shape-memory alloys are attractive for many potential applications. In an attempt to provide ideas and guidelines for the development of new shape-memory alloys, this paper reports on a series of investigations that examine the reasons in the crystallography that made (i) shape-memory alloys special amongst martensites and (ii) Nickel-Titanium special among shape-memory alloys.

  15. Vladimir V. Lunin | Bioenergy | NREL

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Vladimir V. Lunin Vladimir V. Lunin Senior Scientist, Protein Crystallography Vladimir.Lunin@nrel.gov | 303-384-7754 Research Interests Glycoside hydrolases, lyases, transferases Establishing molecular mechanisms of protein-substrate interaction for enzymes involved in polysaccharide synthesis, modification, or breakdown Biomass deconstruction and recalcitrance Areas of Expertise Protein purification Protein crystallization X-ray diffraction data collection Protein structure determination

  16. LCLS-II New Instruments Workshops Report

    SciTech Connect (OSTI)

    Baradaran, Samira; Bergmann, Uwe; Durr, Herrmann; Gaffney, Kelley; Goldstein, Julia; Guehr, Markus; Hastings, Jerome; Heimann, Philip; Lee, Richard; Seibert, Marvin; Stohr, Joachim; ,

    2012-08-08

    The LCLS-II New Instruments workshops chaired by Phil Heimann and Jerry Hastings were held on March 19-22, 2012 at the SLAC National Accelerator Laboratory. The goal of the workshops was to identify the most exciting science and corresponding parameters which will help define the LCLS-II instrumentation. This report gives a synopsis of the proposed investigations and an account of the workshop. Scientists from around the world have provided short descriptions of the scientific opportunities they envision at LCLS-II. The workshops focused on four broadly defined science areas: biology, materials sciences, chemistry and atomic, molecular and optical physics (AMO). Below we summarize the identified science opportunities in the four areas. The frontiers of structural biology lie in solving the structures of large macromolecular biological systems. Most large protein assemblies are inherently difficult to crystallize due to their numerous degrees of freedom. Serial femtosecond protein nanocrystallography, using the 'diffraction-before-destruction' approach to outrun radiation damage has been very successfully pioneered at LCLS and diffraction patterns were obtained from some of the smallest protein crystals ever. The combination of femtosecond x-ray pulses of high intensity and nanosized protein crystals avoids the radiation damage encountered by conventional x-ray crystallography with focused beams and opens the door for atomic structure determinations of the previously largely inaccessible class of membrane proteins that are notoriously difficult to crystallize. The obtained structures will allow the identification of key protein functions and help in understanding the origin and control of diseases. Three dimensional coherent x-ray imaging at somewhat lower resolution may be used for larger objects such as viruses. The chemistry research areas of primary focus are the predictive understanding of catalytic mechanisms, with particular emphasis on photo- and heterogeneous catalysis. Of particular interest is the efficient conversion of light to electrical or chemical energy, which requires understanding the non-adiabatic dynamics of electronic excited states. Ultrafast x-ray scattering presents an excellent opportunity to investigate structural dynamics of molecular systems with atomic resolution, and x-ray scattering and spectroscopy present an excellent opportunity to investigating the dynamics of the electronic charge distribution. Harnessing solar energy to generate fuels, either indirectly with photovoltaics and electrochemical catalysis or directly with photocatalysts, presents a critical technological challenge that will require the use of forefront scientific tools such as ultrafast x-rays. At the center of this technical challenge is the rational design of efficient and cost effective catalysts. Important materials science opportunities relate to information technology applications, in particular the transport and storage of information on increasingly smaller length- and faster time-scales. Of interest are the understanding of the intrinsic size limits associated with the storage of information bits and the speed limits of information or bit processing. Key questions revolve about how electronic charges and spins of materials can be manipulated by electric and magnetic fields. This requires the exploration of speed limits subject to the fundamental conservation laws of energy and linear and angular momentum and the different coupling of polar electric and axial magnetic fields to charge and spin. Of interest are novel composite materials, including molecular systems combining multi electric and magnetic functionality. Ultrafast x-rays offer the required probing speed, can probe either the charge or spin properties through polarization control and through scattering and spectroscopy cover the entire energy-time-momentum-distance phase space. In the field of atomic and molecular science, LCLS II promises to elucidate the fundamental interactions among electrons and between electrons and nuclei, and to explore the frontiers of light-matter interactions. The high x-ray intensities unique to LCLS II will allow for highly localized electron excitation and probing at different positions inside a molecule, thereby interrogating the fundamental electron correlations. At the ultimate intensities, a breakdown of our established model of x-ray - matter interaction is predicted, leading to possibly new regimes of plasma physics.

  17. Molecular Foundry

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Liana Klivansky Klivansky Principal Scientific Engineering Associate, Organic and Macromolecular Synthesis LMKlivansky@lbl.gov 510.486.4199 Biography Education B.Sc.(HONS) Chemistry, Monash University, Victoria, Australia, 1990 Previous Professional Positions Principal Scientific Engineering Associate, Molecular Foundry, Lawrence Berkeley National Laboratory, 2006 - present Research Associate, Chiron Corp. Emeryville, CA, 1998 - 2006 Research Associate, Chiron Mimotopes, Victoria, Australia,

  18. Theoretical Biology and Biophysics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    6 Theoretical Biology and Biophysics Modeling biological systems and analysis and informatics of molecular and cellular biological data Mathematical Biology/Immunology Fundamental science and modeling enabling host-pathogen science Computational Structural Biology Understanding biomolecule function by determining their 3-D macromolecular structure Bioinformatics and Epidemiology Sequence analysis using advanced algorithms, software, computational hardware Contacts Group Leader Nick Hengartner

  19. Biochemical transformation of coals

    DOE Patents [OSTI]

    Lin, M.S.; Premuzic, E.T.

    1999-03-23

    A method of biochemically transforming macromolecular compounds found in solid carbonaceous materials, such as coal is provided. The preparation of new microorganisms, metabolically weaned through challenge growth processes to biochemically transform solid carbonaceous materials at extreme temperatures, pressures, pH, salt and toxic metal concentrations is also disclosed. 7 figs.

  20. Biochemical transformation of coals

    DOE Patents [OSTI]

    Lin, Mow S. (Rocky Point, NY); Premuzic, Eugene T. (East Moriches, NY)

    1999-03-23

    A method of biochemically transforming macromolecular compounds found in solid carbonaceous materials, such as coal is provided. The preparation of new microorganisms, metabolically weaned through challenge growth processes to biochemically transform solid carbonaceous materials at extreme temperatures, pressures, pH, salt and toxic metal concentrations is also disclosed.

  1. Numerical Optimization Algorithms and Software for Systems Biology

    SciTech Connect (OSTI)

    Saunders, Michael

    2013-02-02

    The basic aims of this work are: to develop reliable algorithms for solving optimization problems involving large stoi- chiometric matrices; to investigate cyclic dependency between metabolic and macromolecular biosynthetic networks; and to quantify the significance of thermodynamic constraints on prokaryotic metabolism.

  2. Biochemical transformation of solid carbonaceous material

    DOE Patents [OSTI]

    Lin, Mow S. (Rocky Point, NY); Premuzic, Eugene T. (East Moriches, NY)

    2001-09-25

    A method of biochemically transforming macromolecular compounds found in solid carbonaceous materials, such as coal is provided. The preparation of new microorganisms, metabolically weaned through challenge growth processes to biochemically transform solid carbonaceous materials at extreme temperatures, pressures, pH, salt and toxic metal concentrations is also disclosed.

  3. Programming new geometry restraints: Parallelity of atomic groups

    SciTech Connect (OSTI)

    Sobolev, Oleg V.; Afonine, Pavel V.; Adams, Paul D.; Urzhumtsev, Alexandre

    2015-08-01

    Improvements in structural biology methods, in particular crystallography and cryo-electron microscopy, have created an increased demand for the refinement of atomic models against low-resolution experimental data. One way to compensate for the lack of high-resolution experimental data is to use a priori information about model geometry that can be utilized in refinement in the form of stereochemical restraints or constraints. Here, the definition and calculation of the restraints that can be imposed on planar atomic groups, in particular the angle between such groups, are described. Detailed derivations of the restraint targets and their gradients are provided so that they can be readily implemented in other contexts. Practical implementations of the restraints, and of associated data structures, in the Computational Crystallography Toolbox(cctbx) are presented.

  4. National synchrotron light source. Activity report, October 1, 1994--September 30, 1995

    SciTech Connect (OSTI)

    Rothman, E.Z.; Hastings, J.

    1996-05-01

    This report discusses research conducted at the National Synchrotron Light Source in the following areas: atomic and molecular science; energy dispersive diffraction; lithography, microscopy, and tomography; nuclear physics; scattering and crystallography studies of biological materials; time resolved spectroscopy; UV photoemission and surface science; x-ray absorption spectroscopy; x-ray scattering and crystallography; x-ray topography; the 1995 NSLS annual users` meeting; 17th international free electron laser conference; micro bunches workshop; VUV machine; VUV storage ring parameters; beamline technical improvements; x-ray beamlines; x-ray storage ring parameters; the NSLS source development laboratory; the accelerator test facility (ATF); NSLS facility improvements; NSLS advisory committees; NSLS staff; VUV beamline guide; and x-ray beamline guide.

  5. Crystallographic data processing for free-electron laser sources

    SciTech Connect (OSTI)

    White, Thomas A. Barty, Anton; Stellato, Francesco; Holton, James M.; Kirian, Richard A.; Zatsepin, Nadia A.; Chapman, Henry N.

    2013-07-01

    A processing pipeline for diffraction data acquired using the serial crystallography methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the serial crystallography methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.

  6. Programming new geometry restraints: Parallelity of atomic groups

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Sobolev, Oleg V.; Afonine, Pavel V.; Adams, Paul D.; Urzhumtsev, Alexandre

    2015-08-01

    Improvements in structural biology methods, in particular crystallography and cryo-electron microscopy, have created an increased demand for the refinement of atomic models against low-resolution experimental data. One way to compensate for the lack of high-resolution experimental data is to use a priori information about model geometry that can be utilized in refinement in the form of stereochemical restraints or constraints. Here, the definition and calculation of the restraints that can be imposed on planar atomic groups, in particular the angle between such groups, are described. Detailed derivations of the restraint targets and their gradients are provided so that they canmore » be readily implemented in other contexts. Practical implementations of the restraints, and of associated data structures, in the Computational Crystallography Toolbox(cctbx) are presented.« less

  7. MicroED data collection and processing

    SciTech Connect (OSTI)

    Hattne, Johan; Reyes, Francis E.; Nannenga, Brent L.; Shi, Dan; Cruz, M. Jason de la; Leslie, Andrew G. W.; Gonen, Tamir

    2015-07-01

    The collection and processing of MicroED data are presented. MicroED, a method at the intersection of X-ray crystallography and electron cryo-microscopy, has rapidly progressed by exploiting advances in both fields and has already been successfully employed to determine the atomic structures of several proteins from sub-micron-sized, three-dimensional crystals. A major limiting factor in X-ray crystallography is the requirement for large and well ordered crystals. By permitting electron diffraction patterns to be collected from much smaller crystals, or even single well ordered domains of large crystals composed of several small mosaic blocks, MicroED has the potential to overcome the limiting size requirement and enable structural studies on difficult-to-crystallize samples. This communication details the steps for sample preparation, data collection and reduction necessary to obtain refined, high-resolution, three-dimensional models by MicroED, and presents some of its unique challenges.

  8. User Research Administration | Stanford Synchrotron Radiation Lightsource

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Research Administration SSRL User Research Administration Services, Proposal Submission, Experiment Scheduling & Logistics Lisa Dunn SSRL SMB User Research Administration Manager (SSRL Crystallography/Bio SAXS Proposals, Scheduling) Tel: (650) 926-2087 Fax: (650) 926-3600 Cathy Knotts Manager, SSRL User Services Tel: (650) 926-3191 Joint SSRL/LCLS User Registration, Safety Training, Check-In, On-Boarding Services Sacha Hanigan SLAC Visitor, User, Employee (VUE) Center Manager Tel: (650)

  9. 1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    honored with ACA Award August 6, 2013 Tom Terwilliger of LANL's Biosecurity and Public Health group is the recipient of the Trueblood Award from the American Crystallographic Association(ACA), presented at the organization's annual meeting. In announcing Terwilliger's selection, the ACA noted in its newsletter that "the ACA Trueblood Award recognizes exceptional achievement in computational or chemical crystallography. Thomas C. Terwilliger has made brilliant contributions to the community

  10. Relevant Links

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Relevant Links **Light Source Facilities Around the World** Advanced Materials Research Institiute(AMRI), UNO Area Hotels Chase Suite Hotel Baton Rouge Extended Stay America Holiday Inn South Baton Rouge Marriott Residence Inns Wyndham Garden Gulf Coast Protein Crystallography Consortium Health Physics Society Institute for Micromanufacturing, LA Tech University Interactions.org - Particle Physics News and Resources International Nuclear Information System (INIS) Light Sources.org The Louisiana

  11. Simon Teat | Center for Gas SeparationsRelevant to Clean Energy

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Technologies | Blandine Jerome Simon Teat Previous Next List Simon Teat Simon Teat Staff Scientist, Lawrence Berkeley National Laboratory Email: sjteat [at] lbl.gov Phone: 510-486-4457 EFRC research: Within the CGS, the Teat group is developing environmental synchrotron-based crystallography methods to study MOFs in the presence of gasses. EFRC publications: Yuan, Shuai; Liu, Tian-Fu; Feng, Dawei; Tian, Jian; Wang, Kecheng; Qin, Junsheng; Zhang, Qiang; Chen, Ying-Pin; Bosch, Mathieu; Zou,

  12. SSRL HEADLINES August 2008

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    2 August, 2008 __________________________________________________________________________ Contents of this Issue: Science Highlight - Lensless Nanoscale Imaging: Combining MAD Crystallography with X-Ray Holography Small, Fast, and Holographic Ajay Virkar to Receive 2008 Klein Professional Development Award How Plants Do It: Light, Oxygen, Action! Call for User Science Poster Abstracts for Joint SSRL/LCLS Users' Meeting and Workshops, October 15-18, 2008 Users Needed to Serve on the SSRL Users'

  13. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Switch to Detail View for this search SciTech Connect Search Results Page 1 of 1 Search for: All records Creators/Authors contains: "Torchinsky, Darius" × Sort by Relevance Sort by Date (newest first) Sort by Date (oldest first) Sort by Relevance « Prev Next » Everything3 Electronic Full Text1 Citations2 Multimedia0 Datasets0 Software0 Filter Results Filter by Subject anisotropy (1) condensed matter physics, superconductivity & superfluidity(75) (1) crystallography (1)

  14. Junko Yano - JCAP

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    junko yano Principal Investigator and User Facilities Expert Team Coordinator Email: jyano@lbl.gov Dr. Yano's research interests include: water oxidation reaction in natural photosynthesis; structure and function of active metal sites in metalloenzymes; X-ray crystallography and X-ray spectroscopy using an X-ray free electron laser; and the application of X-ray-based techniques to artificial photosynthetic systems. Dr. Yano works on the application of synchrotron X-ray absorption/diffraction

  15. LANL: AOT & LANSCE The Pulse July 2013

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    July 2013 Approved for public release; distribution is unlimited I N S I D E 2 From Alex's Desk 4 Jandel receives DOE early career award Carlsten recognized with mentoring award 5 Dale elected to Executive Committee in American Nuclear Society When quantum becomes magic 6 Ultrahigh resolution neutron crystallography at the Protein Crystal- lography Station 7 Development of LANSCE irradiation capability to produce molybdenum-99 Lujan Center offers new high magnetic field, low temperature

  16. Dr. Andrew Russo

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    Disabling a Killer Virus The CAMD Protein Crystallography beamline was used to determine the structure of a protein that the Venezuelan Equine Encephalitis (VEE) virus requires for replication. VEE is a mosquito-borne virus found in Central and South America, and southern Texas. Periodic outbreaks infect tens of thousands of people and kill hundreds of thousands of horses, donkeys and mules. The virus was developed into a biological weapon during the Cold War by both the United States and the

  17. Dynein Motor Domain Shows Ring-Shaped Motor, Buttress

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dynein Motor Domain Shows Ring-Shaped Motor, Buttress Print Movement is fundamental to life. It takes place even at the cellular level where cargo is continually being transported by motor proteins. These tiny machines convert the energy gained from hydrolysing ATP into a series of small conformational changes that allow them to literally "walk" along microscopic tracks. Motor proteins (in the kinesin and myosin families) have been extensively studied by x-ray crystallography, but

  18. Dynein Motor Domain Shows Ring-Shaped Motor, Buttress

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dynein Motor Domain Shows Ring-Shaped Motor, Buttress Print Movement is fundamental to life. It takes place even at the cellular level where cargo is continually being transported by motor proteins. These tiny machines convert the energy gained from hydrolysing ATP into a series of small conformational changes that allow them to literally "walk" along microscopic tracks. Motor proteins (in the kinesin and myosin families) have been extensively studied by x-ray crystallography, but

  19. A New Light on Disordered Ensembles

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    A New Light on Disordered Ensembles Print Because individual biomolecules are very small, x-ray scattering experiments usually determine their structures by an analysis of scattering from a large number of them. In crystallography, scattering by many molecules in identical orientations vastly enhances the signal from a single molecule. However, not all biomolecules form crystals. They are more usually found in disordered ensembles in aqueous solutions or in biomembranes. Now, researchers from

  20. A New Light on Disordered Ensembles

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    A New Light on Disordered Ensembles Print Because individual biomolecules are very small, x-ray scattering experiments usually determine their structures by an analysis of scattering from a large number of them. In crystallography, scattering by many molecules in identical orientations vastly enhances the signal from a single molecule. However, not all biomolecules form crystals. They are more usually found in disordered ensembles in aqueous solutions or in biomembranes. Now, researchers from