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Title: Free-electron laser data for multiple-particle fluctuation scattering analysis

Abstract

Fluctuation X-ray scattering (FXS) is an emerging experimental technique in which solution scattering data are collected using X-ray exposures below rotational diffusion times, resulting in angularly anisotropic X-ray snapshots that provide several orders of magnitude more information than traditional solution scattering data. Such experiments can be performed using the ultrashort X-ray pulses provided by a free-electron laser source, allowing one to collect a large number of diffraction patterns in a relatively short time. Here, we describe a test data set for FXS, obtained at the Linac Coherent Light Source, consisting of close to 100 000 multi-particle diffraction patterns originating from approximately 50 to 200 Paramecium Bursaria Chlorella virus particles per snapshot. In addition to the raw data, a selection of high-quality pre-processed diffraction patterns and a reference SAXS profile are provided.

Authors:
 [1];  [1];  [2];  [3];  [1]; ORCiD logo [1];  [4];  [5];  [6];  [7];  [8];  [9];  [10];  [11];  [12];  [13]; ORCiD logo [14];  [15];  [11];  [11] more »;  [16]; ORCiD logo [17];  [18];  [19];  [20];  [20];  [15]; ORCiD logo [15];  [21];  [1];  [22];  [23];  [24]; ORCiD logo [3];  [25];  [1] « less
+ Show Author Affiliations
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Hit Discovery, Gothenburg (Sweden)
  3. Max-Planck-Institut fur medizinische Forschung, Heidelberg (Germany); Max Planck Advanced Study Group, Hamburg (Germany)
  4. Max-Planck-Institut fur medizinische Forschung, Heidelberg (Germany); Univ. of Hamburg, Hamburg (Germany)
  5. Arizona State Univ., Tempe, AZ (United States); Paul Scherrer Inst. (PSI), Villigen (Switzerland)
  6. Max-Planck-Institut fur medizinische Forschung, Heidelberg (Germany); Arizona State Univ., Tempe, AZ (United States)
  7. Arizona State Univ., Tempe, AZ (United States); European XFEL GmbH, Schenefeld (Germany)
  8. Max Planck Advanced Study Group, Hamburg (Germany); Max-Planck-Institut für Kernphysik, Heidelberg (Germany); Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
  9. Max-Planck-Institut fur extraterrestrische Physik, Garching (Germany); Univ. Oldenburg, Oldenburg (Germany)
  10. Arizona State Univ., Tempe, AZ (United States)
  11. Max-Planck-Institut fur medizinische Forschung, Heidelberg (Germany)
  12. PNSensor GmbH, Munchen (Germany)
  13. Max-Planck-Institut fur extraterrestrische Physik, Garching (Germany)
  14. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Los Angeles, CA (United States)
  15. Univ. of Wisconsin, Milwaukee, WI (United States)
  16. SLAC National Accelerator Lab., Stanford, CA (United States); California Lutheran Univ., Thousand Oaks, CA (United States)
  17. Paul Scherrer Inst. (PSI), Villigen (Switzerland)
  18. Max-Planck-Institut fur medizinische Forschung, Heidelberg (Germany); Max Planck Advanced Study Group, Hamburg (Germany); Kansas State Univ., Manhattan, KS (United States)
  19. Max Planck Advanced Study Group, Hamburg (Germany); Max-Planck-Institut fur Kernphysik, Heidelberg (Germany); Kansas State Univ., Manhattan, KS (United States)
  20. SLAC National Accelerator Lab., Stanford, CA (United States)
  21. Max-Planck-Institut fur Kernphysik, Heidelberg (Germany)
  22. SLAC National Accelerator Lab., Stanford, CA (United States); Traction on Demand, Burnaby, BC (Canada)
  23. SLAC National Accelerator Lab., Stanford, CA (United States); Synchrotron SOLEIL, Gif-sur-Yvette Cedex (France)
  24. SLAC National Accelerator Lab., Stanford, CA (United States); Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
  25. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Michigan State Univ., East Lansing, MI (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of Wisconsin, Milwaukee, WI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1490633
Alternate Identifier(s):
OSTI ID: 1494082; OSTI ID: 1598178
Grant/Contract Number:  
AC02-76SF00515; AC02-05CH11231; SC0002164
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Pande, Kanupriya, Donatelli, Jeffrey J., Malmerberg, Erik, Foucar, Lutz, Poon, Billy K., Sutter, Markus, Botha, Sabine, Basu, Shibom, Doak, R. Bruce, Dörner, Katerina, Epp, Sascha W., Englert, Lars, Fromme, Raimund, Hartmann, Elisabeth, Hartmann, Robert, Hauser, Guenter, Hattne, Johan, Hosseinizadeh, Ahmad, Kassemeyer, Stephan, Lomb, Lukas, Montero, Sebastian F. Carron, Menzel, Andreas, Rolles, Daniel, Rudenko, Artem, Seibert, Marvin M., Sierra, Raymond George, Schwander, Peter, Ourmazd, Abbas, Fromme, Petra, Sauter, Nicholas K., Bogan, Michael, Bozek, John, Bostedt, Christoph, Schlichting, Ilme, Kerfeld, Cheryl A., and Zwart, Petrus H. Free-electron laser data for multiple-particle fluctuation scattering analysis. United States: N. p., 2018. Web. doi:10.1038/sdata.2018.201.
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Pande, Kanupriya, Donatelli, Jeffrey J., Malmerberg, Erik, Foucar, Lutz, Poon, Billy K., Sutter, Markus, Botha, Sabine, Basu, Shibom, Doak, R. Bruce, Dörner, Katerina, Epp, Sascha W., Englert, Lars, Fromme, Raimund, Hartmann, Elisabeth, Hartmann, Robert, Hauser, Guenter, Hattne, Johan, Hosseinizadeh, Ahmad, Kassemeyer, Stephan, Lomb, Lukas, Montero, Sebastian F. Carron, Menzel, Andreas, Rolles, Daniel, Rudenko, Artem, Seibert, Marvin M., Sierra, Raymond George, Schwander, Peter, Ourmazd, Abbas, Fromme, Petra, Sauter, Nicholas K., Bogan, Michael, Bozek, John, Bostedt, Christoph, Schlichting, Ilme, Kerfeld, Cheryl A., & Zwart, Petrus H. Free-electron laser data for multiple-particle fluctuation scattering analysis. United States. https://doi.org/10.1038/sdata.2018.201
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Pande, Kanupriya, Donatelli, Jeffrey J., Malmerberg, Erik, Foucar, Lutz, Poon, Billy K., Sutter, Markus, Botha, Sabine, Basu, Shibom, Doak, R. Bruce, Dörner, Katerina, Epp, Sascha W., Englert, Lars, Fromme, Raimund, Hartmann, Elisabeth, Hartmann, Robert, Hauser, Guenter, Hattne, Johan, Hosseinizadeh, Ahmad, Kassemeyer, Stephan, Lomb, Lukas, Montero, Sebastian F. Carron, Menzel, Andreas, Rolles, Daniel, Rudenko, Artem, Seibert, Marvin M., Sierra, Raymond George, Schwander, Peter, Ourmazd, Abbas, Fromme, Petra, Sauter, Nicholas K., Bogan, Michael, Bozek, John, Bostedt, Christoph, Schlichting, Ilme, Kerfeld, Cheryl A., and Zwart, Petrus H. Tue . "Free-electron laser data for multiple-particle fluctuation scattering analysis". United States. https://doi.org/10.1038/sdata.2018.201. https://www.osti.gov/servlets/purl/1490633.
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@article{osti_1490633,
title = {Free-electron laser data for multiple-particle fluctuation scattering analysis},
author = {Pande, Kanupriya and Donatelli, Jeffrey J. and Malmerberg, Erik and Foucar, Lutz and Poon, Billy K. and Sutter, Markus and Botha, Sabine and Basu, Shibom and Doak, R. Bruce and Dörner, Katerina and Epp, Sascha W. and Englert, Lars and Fromme, Raimund and Hartmann, Elisabeth and Hartmann, Robert and Hauser, Guenter and Hattne, Johan and Hosseinizadeh, Ahmad and Kassemeyer, Stephan and Lomb, Lukas and Montero, Sebastian F. Carron and Menzel, Andreas and Rolles, Daniel and Rudenko, Artem and Seibert, Marvin M. and Sierra, Raymond George and Schwander, Peter and Ourmazd, Abbas and Fromme, Petra and Sauter, Nicholas K. and Bogan, Michael and Bozek, John and Bostedt, Christoph and Schlichting, Ilme and Kerfeld, Cheryl A. and Zwart, Petrus H.},
abstractNote = {Fluctuation X-ray scattering (FXS) is an emerging experimental technique in which solution scattering data are collected using X-ray exposures below rotational diffusion times, resulting in angularly anisotropic X-ray snapshots that provide several orders of magnitude more information than traditional solution scattering data. Such experiments can be performed using the ultrashort X-ray pulses provided by a free-electron laser source, allowing one to collect a large number of diffraction patterns in a relatively short time. Here, we describe a test data set for FXS, obtained at the Linac Coherent Light Source, consisting of close to 100 000 multi-particle diffraction patterns originating from approximately 50 to 200 Paramecium Bursaria Chlorella virus particles per snapshot. In addition to the raw data, a selection of high-quality pre-processed diffraction patterns and a reference SAXS profile are provided.},
doi = {10.1038/sdata.2018.201},
journal = {Scientific Data},
number = ,
volume = 5,
place = {United States},
year = {Tue Oct 02 00:00:00 EDT 2018},
month = {Tue Oct 02 00:00:00 EDT 2018}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1038/sdata.2018.201
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Cited by: 4 works
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Figures / Tables:

Figure 1 Figure 1: A schematic overview of a Fluctuation X-ray Scattering. (a) An FXS experiment at an XFEL can be performed by intersecting a liquid jet containing the sample particles with the XFEL pulse and recording the diffraction pattern on a multi-panel detector. The data generated by the setup described inmore » this manuscript resulted in a maximum resolution of 14.3 nm (8.9 nm) at the edge (corner) of the front and 46.8 nm (32.7 nm) at the edge (corner) of the back detector. (b) Calculation of the intensity correlations is performed according to equation 1. The scattering patterns shown above are experimental data discussed in this report.« less
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Works referenced in this record:

New Light on Disordered Ensembles: Ab Initio Structure Determination of One Particle from Scattering Fluctuations of Many Copies
journal, March 2011

Three-dimensional structure and function of the Paramecium bursaria chlorella virus capsid
journal, August 2011

  • Zhang, X.; Xiang, Y.; Dunigan, D. D.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 36
  • DOI: 10.1073/pnas.1107847108

The Coherent X-ray Imaging Data Bank
journal, August 2012

High-resolution imaging X-ray spectrometers
journal, November 2000

  • Strüder, L.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 454, Issue 1
  • DOI: 10.1016/S0168-9002(00)00811-1

Determination of Macromolecular Structure in Solution by Spatial Correlation of Scattering Fluctuations
journal, September 1977

CASS—CFEL-ASG software suite
journal, October 2012

  • Foucar, Lutz; Barty, Anton; Coppola, Nicola
  • Computer Physics Communications, Vol. 183, Issue 10
  • DOI: 10.1016/j.cpc.2012.04.023

Signal, noise, and resolution in correlated fluctuations from snapshot small-angle x-ray scattering
journal, July 2011

AMO instrumentation for the LCLS X-ray FEL
journal, March 2009

Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources
journal, March 2010

  • Strüder, Lothar; Epp, Sascha; Rolles, Daniel
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 614, Issue 3
  • DOI: 10.1016/j.nima.2009.12.053

Gas dynamic virtual nozzle for generation of microscopic droplet streams
journal, September 2008

  • DePonte, D. P.; Weierstall, U.; Schmidt, K.
  • Journal of Physics D: Applied Physics, Vol. 41, Issue 19, Article No. 195505
  • DOI: 10.1088/0022-3727/41/19/195505

Injector for scattering measurements on fully solvated biospecies
journal, March 2012

  • Weierstall, U.; Spence, J. C. H.; Doak, R. B.
  • Review of Scientific Instruments, Vol. 83, Issue 3
  • DOI: 10.1063/1.3693040

Free-Electron Laser based Multiple Particle Fluctuation Scattering Data
dataset, January 2018

  • Pande, Kanupriya
  • Coherent X-ray Imaging Data Bank (Lawrence Berkeley National Laboratory); LBNL, SLAC
  • DOI: 10.11577/1437269

Free-Electron Laser based Multiple Particle Fluctuation Scattering Data
dataset, August 2018

Growth cycle of a virus, PBCV-1, that infects Chlorella-like algae
journal, April 1983

Determination of Macromolecular Structure in Solution by Spatial Correlation of Scattering Fluctuations
journal, September 1977

Three-dimensional structure and function of the Paramecium bursaria chlorella virus capsid
journal, August 2011

  • Zhang, X.; Xiang, Y.; Dunigan, D. D.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 36
  • DOI: 10.1073/pnas.1107847108

The Atomic, Molecular and Optical Science instrument at the Linac Coherent Light Source
journal, April 2015

  • Ferguson, Ken R.; Bucher, Maximilian; Bozek, John D.
  • Journal of Synchrotron Radiation, Vol. 22, Issue 3
  • DOI: 10.1107/s1600577515004646

Operational properties of fluctuation X-ray scattering data
journal, March 2015

Gas Dynamic Virtual Nozzle for Generation of Microscopic Droplet Streams
text, January 2008

Correlations in scattered x-ray laser pulses reveal nanoscale structural features of viruses [Supplemental Data]
dataset, July 2017

  • Kurta, Ruslan P.; Donatelli, Jeffrey J.; Yoon, Chun Hong
  • Coherent X-ray Imaging Data Bank (CXIDB), 1 fxs file (55.71 MB), 1 fxs file (32.05 MB)
  • DOI: 10.11577/1435599
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    Works referencing / citing this record:

    Design of a liquid cell toward three-dimensional imaging of unidirectionally-aligned particles in solution using X-ray free-electron lasers
    journal, January 2020

    • Suzuki, Akihiro; Kimura, Takashi; Yang, Ying
    • Physical Chemistry Chemical Physics, Vol. 22, Issue 5
    • DOI: 10.1039/c9cp03658j

    Ab initio structure determination from experimental fluctuation X-ray scattering data
    journal, October 2018

    • Pande, Kanupriya; Donatelli, Jeffrey J.; Malmerberg, Erik
    • Proceedings of the National Academy of Sciences, Vol. 115, Issue 46
    • DOI: 10.1073/pnas.1812064115
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