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Title: FoXS: a web server for rapid computation and fitting of SAXS profiles

Abstract

Small angle X-ray scattering (SAXS) is an increasingly common technique for low-resolution structural characterization of molecules in solution. SAXS experiment determines the scattering intensity of a molecule as a function of spatial frequency, termed SAXS profile. SAXS profiles can contribute to many applications, such as comparing a conformation in solution with the corresponding X-ray structure, modeling a flexible or multi-modular protein, and assembling a macromolecular complex from its subunits. These applications require rapid computation of a SAXS profile from a molecular structure. FoXS (Fast X-Ray Scattering) is a rapid method for computing a SAXS profile of a given structure and for matching of the computed and experimental profiles. Here, we describe the interface and capabilities of the FoXS web server (http://salilab.org/foxs).

Authors:
 [1];  [2];  [1]
  1. Univ. of California, San Francisco, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER). Biological Systems Science Division
OSTI Identifier:
1625483
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Nucleic Acids Research
Additional Journal Information:
Journal Volume: 38; Journal Issue: Web Server; Journal ID: ISSN 0305-1048
Publisher:
Oxford University Press
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; Biochemistry & Molecular Biology

Citation Formats

Schneidman-Duhovny, D., Hammel, M., and Sali, A. FoXS: a web server for rapid computation and fitting of SAXS profiles. United States: N. p., 2010. Web. doi:10.1093/nar/gkq461.
Schneidman-Duhovny, D., Hammel, M., & Sali, A. FoXS: a web server for rapid computation and fitting of SAXS profiles. United States. https://doi.org/10.1093/nar/gkq461
Schneidman-Duhovny, D., Hammel, M., and Sali, A. Thu . "FoXS: a web server for rapid computation and fitting of SAXS profiles". United States. https://doi.org/10.1093/nar/gkq461. https://www.osti.gov/servlets/purl/1625483.
@article{osti_1625483,
title = {FoXS: a web server for rapid computation and fitting of SAXS profiles},
author = {Schneidman-Duhovny, D. and Hammel, M. and Sali, A.},
abstractNote = {Small angle X-ray scattering (SAXS) is an increasingly common technique for low-resolution structural characterization of molecules in solution. SAXS experiment determines the scattering intensity of a molecule as a function of spatial frequency, termed SAXS profile. SAXS profiles can contribute to many applications, such as comparing a conformation in solution with the corresponding X-ray structure, modeling a flexible or multi-modular protein, and assembling a macromolecular complex from its subunits. These applications require rapid computation of a SAXS profile from a molecular structure. FoXS (Fast X-Ray Scattering) is a rapid method for computing a SAXS profile of a given structure and for matching of the computed and experimental profiles. Here, we describe the interface and capabilities of the FoXS web server (http://salilab.org/foxs).},
doi = {10.1093/nar/gkq461},
journal = {Nucleic Acids Research},
number = Web Server,
volume = 38,
place = {United States},
year = {Thu May 27 00:00:00 EDT 2010},
month = {Thu May 27 00:00:00 EDT 2010}
}

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  • Ivanović, Miloš T.; Bruetzel, Linda K.; Shevchuk, Roman
  • Universität des Saarlandes
  • DOI: 10.22028/d291-28968

Domain organization within the nuclear export factor Mex67:Mtr2 generates an extended mRNA binding surface
journal, January 2015

  • Aibara, Shintaro; Valkov, Eugene; Lamers, Meindert
  • Nucleic Acids Research, Vol. 43, Issue 3
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Controlling chain flexibility in collagen networks to produce hydrogels with distinct properties
text, January 2017


Predicting data quality in biological X-ray solution scattering
journal, July 2018

  • Wang, Chenzheng; Lin, Yuexia; Bougie, Devin
  • Acta Crystallographica Section D Structural Biology, Vol. 74, Issue 8
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Controlling Chain Flexibility in Collagen Networks to Produce Hydrogels with Distinct Properties
text, January 2016


Design of coiled-coil protein-origami cages that self-assemble in vitro and in vivo
journal, October 2017

  • Ljubetič, Ajasja; Lapenta, Fabio; Gradišar, Helena
  • Nature Biotechnology, Vol. 35, Issue 11
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Structural mimicry in transcription regulation of human RNA polymerase II by the DNA helicase RECQL5
journal, June 2013

  • Kassube, Susanne A.; Jinek, Martin; Fang, Jie
  • Nature Structural & Molecular Biology, Vol. 20, Issue 7
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SASBDB: Towards an automatically curated and validated repository for biological scattering data
text, January 2020

  • Kikhney, Alexey; Borges, Clemente R.; Molodenskiy, Dmitry
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2020-03573

Structure and Scm3-mediated assembly of budding yeast centromeric nucleosomes
journal, May 2011

  • Dechassa, Mekonnen Lemma; Wyns, Katharina; Li, Ming
  • Nature Communications, Vol. 2, Issue 1
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Synchrotron-based small-angle X-ray scattering of proteins in solution
journal, June 2014

  • Skou, Soren; Gillilan, Richard E.; Ando, Nozomi
  • Nature Protocols, Vol. 9, Issue 7
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De novo design of protein homo-oligomers with modular hydrogen-bond network-mediated specificity
journal, May 2016


Structural basis of GM-CSF and IL-2 sequestration by the viral decoy receptor GIF
journal, November 2016

  • Felix, Jan; Kandiah, Eaazhisai; De Munck, Steven
  • Nature Communications, Vol. 7, Issue 1
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ModBase, a database of annotated comparative protein structure models and associated resources
journal, November 2013

  • Pieper, Ursula; Webb, Benjamin M.; Dong, Guang Qiang
  • Nucleic Acids Research, Vol. 42, Issue D1
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Tuning site-specific dynamics to drive allosteric activation in a pneumococcal zinc uptake regulator
journal, October 2018

  • Capdevila, Daiana A.; Huerta, Fidel; Edmonds, Katherine A.
  • eLife, Vol. 7
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SAXS studies of RNA: structures, dynamics, and interactions with partners: SAXS studies of RNA
journal, April 2016

  • Chen, Yujie; Pollack, Lois
  • Wiley Interdisciplinary Reviews: RNA, Vol. 7, Issue 4
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Three-dimensional context rather than NLS amino acid sequence determines importin α subtype specificity for RCC1
journal, October 2017


D+ : software for high-resolution hierarchical modeling of solution X-ray scattering from complex structures
journal, February 2019


The Fic protein Doc uses an inverted substrate to phosphorylate and inactivate EF-Tu
journal, October 2013

  • Castro-Roa, Daniel; Garcia-Pino, Abel; De Gieter, Steven
  • Nature Chemical Biology, Vol. 9, Issue 12
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Structural basis of GM-CSF and IL-2 sequestration by the viral decoy receptor GIF
text, January 2016

  • Felix, Jan; Kandiah, Eaazhisai; De Munck, Steven
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2016-06080

Formation of Silica-Lysozyme Composites Through Co-Precipitation and Adsorption
text, January 2018

  • Van Den Heuvel, Daniela; Stawski, Tomasz M.; Tobler, Dominique J.
  • Frontiers Media
  • DOI: 10.7892/boris.114890

Predicting data quality in biological X-ray solution scattering
text, January 2018

  • Wang, Chenzheng; Lin, Yuexia; Bougie, Devin
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2018-05659

Small angle X‐ray scattering‐assisted protein structure prediction in CASP13 and emergence of solution structure differences
journal, August 2019

  • Hura, Greg L.; Hodge, Curtis D.; Rosenberg, Daniel
  • Proteins: Structure, Function, and Bioinformatics, Vol. 87, Issue 12
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H-NS uses an autoinhibitory conformational switch for environment-controlled gene silencing
journal, December 2018

  • Shahul Hameed, Umar F.; Liao, Chenyi; Radhakrishnan, Anand K.
  • Nucleic Acids Research, Vol. 47, Issue 5
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A faulty interaction between SOD1 and hCCS in neurodegenerative disease
journal, June 2016

  • Wright, Gareth S. A.; Antonyuk, Svetlana V.; Hasnain, S. Samar
  • Scientific Reports, Vol. 6, Issue 1
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Quantifying the influence of the ion cloud on SAXS profiles of charged proteins
journal, January 2018

  • Ivanović, Miloš T.; Bruetzel, Linda K.; Shevchuk, Roman
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 41
  • DOI: 10.1039/c8cp03080d

Martini bead form factors for nucleic-acids and their application in the refinement of protein/nucleic-acid complexes against SAXS data
posted_content, January 2018

  • Paissoni, Cristina; Jussupow, Alexander; Camilloni, Carlo
  • bioRxiv
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Insights into HIV-1 proviral transcription from integrative structure and dynamics of the Tat:AFF4:P-TEFb:TAR complex
journal, October 2016

  • Schulze-Gahmen, Ursula; Echeverria, Ignacia; Stjepanovic, Goran
  • eLife, Vol. 5
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Disentangling polydispersity in the PCNA−p15PAF complex, a disordered, transient and multivalent macromolecular assembly
journal, November 2016

  • Cordeiro, Tiago N.; Chen, Po-chia; De Biasio, Alfredo
  • Nucleic Acids Research, Vol. 45, Issue 3
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Gold nanocrystal labels provide a sequence–to–3D structure map in SAXS reconstructions
journal, May 2018

  • Zettl, Thomas; Mathew, Rebecca S.; Shi, Xuesong
  • Science Advances, Vol. 4, Issue 5
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Biochemical characterization and low-resolution SAXS structure of two-domain endoglucanase BlCel9 from Bacillus licheniformis
journal, December 2018

  • de Araújo, Evandro Ares; de Oliveira Neto, Mário; Polikarpov, Igor
  • Applied Microbiology and Biotechnology, Vol. 103, Issue 3
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Weak protein-ligand interactions studied by small-angle X-ray scattering
journal, March 2014

  • Tuukkanen, Anne T.; Svergun, Dmitri I.
  • FEBS Journal, Vol. 281, Issue 8
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Comparative Protein Structure Modeling Using MODELLER
journal, November 2016

  • Webb, Benjamin; Sali, Andrej
  • Current Protocols in Protein Science, Vol. 86, Issue 1
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Archiving and disseminating integrative structure models
journal, July 2019


Analysis of biostructural changes, dynamics, and interactions – Small-angle X-ray scattering to the rescue
journal, July 2016


Improving Protein Template Recognition by Using Small-Angle X-Ray Scattering Profiles
journal, December 2011

  • dos Reis, Marcelo Augusto; Aparicio, Ricardo; Zhang, Yang
  • Biophysical Journal, Vol. 101, Issue 11
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Probing the Average Local Structure of Biomolecules Using Small-Angle Scattering and Scaling Laws
journal, June 2014


MD Simulations and FRET Reveal an Environment-Sensitive Conformational Plasticity of Importin-β
journal, July 2015


Prion Protein—Antibody Complexes Characterized by Chromatography-Coupled Small-Angle X-Ray Scattering
journal, August 2015

  • Carter, Lester; Kim, Seung Joong; Schneidman-Duhovny, Dina
  • Biophysical Journal, Vol. 109, Issue 4
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The Bacterial DnaC Helicase Loader Is a DnaB Ring Breaker
journal, April 2013


Integrative Modeling of Macromolecular Assemblies from Low to Near-Atomic Resolution
journal, January 2015

  • Xu, Xiaojun; Yan, Chunli; Wohlhueter, Robert
  • Computational and Structural Biotechnology Journal, Vol. 13
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Nuclear Pore Complexes: Global Conservation and Local Variation
journal, June 2018


SAXS fingerprints of aldehyde dehydrogenase oligomers
journal, December 2015


Flexibility in the PP1:spinophilin holoenzyme
journal, November 2010


Atomic-Resolution Structures of the APC/C Subunits Apc4 and the Apc5 N-Terminal Domain
journal, October 2015


Insights into Degron Recognition by APC/C Coactivators from the Structure of an Acm1-Cdh1 Complex
journal, June 2013


Tankyrase-1 Ankyrin Repeats Form an Adaptable Binding Platform for Targets of ADP-Ribose Modification
journal, October 2016


Structural Basis for Regulation and Specificity of Fructooligosaccharide Import in Streptococcus pneumoniae
journal, January 2017


Insights into the Architecture of the eIF2Bα/β/δ Regulatory Subcomplex
journal, May 2014

  • Bogorad, Andrew M.; Xia, Bing; Sandor, Dana G.
  • Biochemistry, Vol. 53, Issue 21
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Accurate assessment of mass, models and resolution by small-angle scattering
journal, April 2013


Exploring the repeat protein universe through computational protein design
journal, December 2015

  • Brunette, Tj; Parmeggiani, Fabio; Huang, Po-Ssu
  • Nature, Vol. 528, Issue 7583
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Computational design of trimeric influenza-neutralizing proteins targeting the hemagglutinin receptor binding site
journal, June 2017

  • Strauch, Eva-Maria; Bernard, Steffen M.; La, David
  • Nature Biotechnology, Vol. 35, Issue 7
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Structure of a designed protein cage that self-assembles into a highly porous cube
journal, November 2014

  • Lai, Yen-Ting; Reading, Eamonn; Hura, Greg L.
  • Nature Chemistry, Vol. 6, Issue 12
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Structures of carboxylic acid reductase reveal domain dynamics underlying catalysis
journal, July 2017

  • Gahloth, Deepankar; Dunstan, Mark S.; Quaglia, Daniela
  • Nature Chemical Biology, Vol. 13, Issue 9
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Nop9 is a PUF-like protein that prevents premature cleavage to correctly process pre-18S rRNA
journal, October 2016

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  • Nature Communications, Vol. 7, Issue 1
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Structure and Scm3-mediated assembly of budding yeast centromeric nucleosomes
journal, May 2011

  • Dechassa, Mekonnen Lemma; Wyns, Katharina; Li, Ming
  • Nature Communications, Vol. 2, Issue 1
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ABC ATPase signature helices in Rad50 link nucleotide state to Mre11 interface for DNA repair
journal, March 2011

  • Williams, Gareth J.; Williams, R. Scott; Williams, Jessica S.
  • Nature Structural & Molecular Biology, Vol. 18, Issue 4
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Structural mimicry in transcription regulation of human RNA polymerase II by the DNA helicase RECQL5
journal, June 2013

  • Kassube, Susanne A.; Jinek, Martin; Fang, Jie
  • Nature Structural & Molecular Biology, Vol. 20, Issue 7
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A consensus model of human apolipoprotein A-I in its monomeric and lipid-free state
journal, November 2017

  • Melchior, John T.; Walker, Ryan G.; Cooke, Allison L.
  • Nature Structural & Molecular Biology, Vol. 24, Issue 12
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Mycobacterium tuberculosis CarD, an essential global transcriptional regulator forms amyloid-like fibrils
journal, July 2018


Modulation of MICAL Monooxygenase Activity by its Calponin Homology Domain: Structural and Mechanistic Insights
journal, March 2016

  • Alqassim, Saif S.; Urquiza, Mauricio; Borgnia, Eitan
  • Scientific Reports, Vol. 6, Issue 1
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Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism
journal, April 2016

  • Liberato, Marcelo V.; Silveira, Rodrigo L.; Prates, Érica T.
  • Scientific Reports, Vol. 6, Issue 1
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A faulty interaction between SOD1 and hCCS in neurodegenerative disease
journal, June 2016

  • Wright, Gareth S. A.; Antonyuk, Svetlana V.; Hasnain, S. Samar
  • Scientific Reports, Vol. 6, Issue 1
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Folding analysis of the most complex Stevedore’s protein knot
journal, August 2016

  • Wang, Iren; Chen, Szu-Yu; Hsu, Shang-Te Danny
  • Scientific Reports, Vol. 6, Issue 1
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Atomistic structural ensemble refinement reveals non-native structure stabilizes a sub-millisecond folding intermediate of CheY
journal, March 2017

  • Shi, Jade; Nobrega, R. Paul; Schwantes, Christian
  • Scientific Reports, Vol. 7, Issue 1
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Reweighting of molecular simulations with explicit-solvent SAXS restraints elucidates ion-dependent RNA ensembles
journal, June 2021

  • Bernetti, Mattia; Hall, Kathleen B.; Bussi, Giovanni
  • Nucleic Acids Research, Vol. 49, Issue 14
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ModBase, a database of annotated comparative protein structure models, and associated resources
journal, November 2010

  • Pieper, U.; Webb, B. M.; Barkan, D. T.
  • Nucleic Acids Research, Vol. 39, Issue Database
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AquaSAXS: a web server for computation and fitting of SAXS profiles with non-uniformally hydrated atomic models
journal, June 2011

  • Poitevin, Frédéric; Orland, Henri; Doniach, Sebastian
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A new structural framework for integrating replication protein A into DNA processing machinery
journal, January 2013

  • Brosey, Chris A.; Yan, Chunli; Tsutakawa, Susan E.
  • Nucleic Acids Research, Vol. 41, Issue 4
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ModBase, a database of annotated comparative protein structure models and associated resources
journal, November 2013

  • Pieper, Ursula; Webb, Benjamin M.; Dong, Guang Qiang
  • Nucleic Acids Research, Vol. 42, Issue D1
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Enhancing UCSF Chimera through web services
journal, May 2014

  • Huang, Conrad C.; Meng, Elaine C.; Morris, John H.
  • Nucleic Acids Research, Vol. 42, Issue W1
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Domain organization within the nuclear export factor Mex67:Mtr2 generates an extended mRNA binding surface
journal, January 2015

  • Aibara, Shintaro; Valkov, Eugene; Lamers, Meindert
  • Nucleic Acids Research, Vol. 43, Issue 3
  • DOI: 10.1093/nar/gkv030

H-NS uses an autoinhibitory conformational switch for environment-controlled gene silencing
journal, December 2018

  • Shahul Hameed, Umar F.; Liao, Chenyi; Radhakrishnan, Anand K.
  • Nucleic Acids Research, Vol. 47, Issue 5
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A key interaction with RPA orients XPA in NER complexes
journal, January 2020

  • Topolska-Woś, Agnieszka M.; Sugitani, Norie; Cordoba, John J.
  • Nucleic Acids Research, Vol. 48, Issue 4
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Structure and Mechanism of a Bacterial t6A Biosynthesis System
journal, April 2018


SAXSDom: Modeling multi-domain protein structures using small-angle X-ray scattering data
posted_content, February 2019

  • Hou, Jie; Adhikari, Badri; Tanner, John J.
  • bioRxiv
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Evolutionary fine-tuning of conformational ensembles in FimH during host-pathogen interactions
journal, February 2017

  • Kalas, Vasilios; Pinkner, Jerome S.; Hannan, Thomas J.
  • Science Advances, Vol. 3, Issue 2
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Gold nanocrystal labels provide a sequence–to–3D structure map in SAXS reconstructions
journal, May 2018

  • Zettl, Thomas; Mathew, Rebecca S.; Shi, Xuesong
  • Science Advances, Vol. 4, Issue 5
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Integrative structural modeling with small angle X-ray scattering profiles
journal, January 2012

  • Schneidman-Duhovny, Dina; Kim, Seung; Sali, Andrej
  • BMC Structural Biology, Vol. 12, Issue 1
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Putting the Pieces Together: Integrative Modeling Platform Software for Structure Determination of Macromolecular Assemblies
journal, January 2012


A magnesium-induced triplex pre-organizes the SAM-II riboswitch
journal, March 2017


A Common Ca2+-Driven Interdomain Module Governs Eukaryotic NCX Regulation
journal, June 2012


Distinct Structural Features of the Peroxide Response Regulator from Group A Streptococcus Drive DNA Binding
journal, February 2014


Conformational Sampling and Binding Site Assessment of Suppression of Tumorigenicity 2 Ectodomain
journal, January 2016


How Random are Intrinsically Disordered Proteins? A Small Angle Scattering Perspective
journal, February 2012

  • Receveur-Brechot, Veronique; Durand, Dominique
  • Current Protein & Peptide Science, Vol. 13, Issue 1
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Disentangling polydispersity in the PCNA−p15PAF complex, a disordered, transient and multivalent macromolecular assembly
text, January 2017

  • Cordeiro, Tiago N.; Chen, Po-Chia; De Biasio, Alfredo
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2017-02900

Structural motifs in eIF4G and 4E-BPs modulate their binding to eIF4E to regulate translation initiation in yeast
text, January 2018

  • Grüner, Stefan; Weber, Ramona; Peter, Daniel
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2019-00020

SASBDB: Towards an automatically curated and validated repository for biological scattering data
text, January 2020

  • Kikhney, Alexey; Borges, Clemente R.; Molodenskiy, Dmitry
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2020-03573

Formation of Silica-Lysozyme Composites Through Co-Precipitation and Adsorption
journal, April 2018

  • van den Heuvel, Daniela B.; Stawski, Tomasz M.; Tobler, Dominique J.
  • Frontiers in Materials, Vol. 5
  • DOI: 10.3389/fmats.2018.00019

Bacillus subtilis HelD, an RNA Polymerase Interacting Helicase, Forms Amyloid-Like Fibrils
journal, August 2018


Solution Structure of SpoIVB Reveals Mechanism of PDZ Domain-Regulated Protease Activity
journal, June 2019


Sequence-Dependent Correlated Segments in the Intrinsically Disordered Region of ChiZ
journal, June 2020

  • Hicks, Alan; Escobar, Cristian; Cross, Timothy
  • Biomolecules, Vol. 10, Issue 6
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Computational modeling of RNA 3D structures, with the aid of experimental restraints
journal, April 2014

  • Magnus, Marcin; Matelska, Dorota; Łach, Grzegorz
  • RNA Biology, Vol. 11, Issue 5
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Estimating the Anisotropy of Protein Structures from SAXS
preprint, January 2018


Reconstruction of saxs Profiles from Protein Structures
journal, August 2013

  • Putnam, Daniel K.; Lowe, Edward W.; Meiler, Jens
  • Computational and Structural Biotechnology Journal, Vol. 8, Issue 11
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The structure of the core NuRD repression complex provides insights into its interaction with chromatin
journal, April 2016

  • Millard, Christopher J.; Varma, Niranjan; Saleh, Almutasem
  • eLife, Vol. 5
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Insights into HIV-1 proviral transcription from integrative structure and dynamics of the Tat:AFF4:P-TEFb:TAR complex
journal, October 2016

  • Schulze-Gahmen, Ursula; Echeverria, Ignacia; Stjepanovic, Goran
  • eLife, Vol. 5
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Wedging open a catalytic site
journal, November 2019