2017 publication guidelines for structural modelling of small-angle scattering data from biomolecules in solution: An update

Jill Trewhella*, Anthony P. Duff, Dominique Durand, Frank Gabel, J. Mitchell Guss, Wayne A. Hendrickson, Greg L. Hura, David A. Jacques, Nigel M. Kirby, Ann H. Kwan, Javier Pérez, Lois Pollack, Timothy M. Ryan, Andrej Sali, Dina Schneidman-Duhovny, Torsten Schwede, Dmitri I. Svergun, Masaaki Sugiyama, John A. Tainer, Patrice VachetteJohn Westbrook, Andrew E. Whitten

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

183 Scopus citations

Abstract

In 2012, preliminary guidelines were published addressing sample quality, data acquisition and reduction, presentation of scattering data and validation, and modelling for biomolecular small-angle scattering (SAS) experiments. Biomolecular SAS has since continued to grow and authors have increasingly adopted the preliminary guidelines. In parallel, integrative/hybrid determination of biomolecular structures is a rapidly growing field that is expanding the scope of structural biology. For SAS to contribute maximally to this field, it is essential to ensure open access to the information required for evaluation of the quality of SAS samples and data, as well as the validity of SAS-based structural models. To this end, the preliminary guidelines for data presentation in a publication are reviewed and updated, and the deposition of data and associated models in a public archive is recommended. These guidelines and recommendations have been prepared in consultation with the members of the International Union of Crystallography (IUCr) Small-Angle Scattering and Journals Commissions, the Worldwide Protein Data Bank (wwPDB) Small-Angle Scattering Validation Task Force and additional experts in the field.Updated guidelines are presented for publishing biomolecular small-angle scattering (SAS) experiments so that readers can independently assess the quality of the data and models presented. The focus is on solution scattering experiments with either X-rays (SAXS) or neutrons (SANS), where the primary goal is the generation and testing of three-dimensional models, particularly in the context of integrative/hybrid structural modelling.

Original languageAmerican English
Pages (from-to)710-728
Number of pages19
JournalActa Crystallographica Section D: Structural Biology
Volume73
Issue number9
DOIs
StatePublished - Sep 2017

Bibliographical note

Publisher Copyright:
© 2017 Trewhella et al.

Keywords

  • DNA
  • RNA
  • SANS
  • SAXS
  • biomolecular structure
  • hybrid structural modelling
  • integrative structural biology
  • proteins
  • publication guidelines
  • small-angle scattering
  • structural modelling

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