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2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data
In 2017, guidelines were published for reporting structural modelling of small-angle scattering (SAS) data from biomolecules in solution that exemplified best-practice documentation of experiments and analysis. Since then, there has been significant progress in SAS data and model archiving, and the...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9912924/ https://www.ncbi.nlm.nih.gov/pubmed/36762858 http://dx.doi.org/10.1107/S2059798322012141 |
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author | Trewhella, Jill Jeffries, Cy M. Whitten, Andrew E. |
author_facet | Trewhella, Jill Jeffries, Cy M. Whitten, Andrew E. |
author_sort | Trewhella, Jill |
collection | PubMed |
description | In 2017, guidelines were published for reporting structural modelling of small-angle scattering (SAS) data from biomolecules in solution that exemplified best-practice documentation of experiments and analysis. Since then, there has been significant progress in SAS data and model archiving, and the IUCr journal editors announced that the IUCr biology journals will require the deposition of SAS data used in biomolecular structure solution into a public archive, as well as adherence to the 2017 reporting guidelines. In this context, the reporting template tables accompanying the 2017 publication guidelines have been reviewed with a focus on making them both easier to use and more general. With input from the SAS community via the IUCr Commission on SAS and attendees of the triennial 2022 SAS meeting (SAS2022, Campinas, Brazil), an updated reporting template table has been developed that includes standard descriptions for proteins, glycosylated proteins, DNA and RNA, with some reorganization of the data to improve readability and interpretation. In addition, a specialized template has been developed for reporting SAS contrast-variation (SAS-cv) data and models that incorporates the additional reporting requirements from the 2017 guidelines for these more complicated experiments. To demonstrate their utility, examples of reporting with these new templates are provided for a SAS study of a DNA–protein complex and a SAS-cv experiment on a protein complex. The examples demonstrate how the tabulated information promotes transparent reporting that, in combination with the recommended figures and additional information best presented in the main text, enables the reader of the work to readily draw their own conclusions regarding the quality of the data and the validity of the models presented. |
format | Online Article Text |
id | pubmed-9912924 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-99129242023-02-14 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data Trewhella, Jill Jeffries, Cy M. Whitten, Andrew E. Acta Crystallogr D Struct Biol Research Papers In 2017, guidelines were published for reporting structural modelling of small-angle scattering (SAS) data from biomolecules in solution that exemplified best-practice documentation of experiments and analysis. Since then, there has been significant progress in SAS data and model archiving, and the IUCr journal editors announced that the IUCr biology journals will require the deposition of SAS data used in biomolecular structure solution into a public archive, as well as adherence to the 2017 reporting guidelines. In this context, the reporting template tables accompanying the 2017 publication guidelines have been reviewed with a focus on making them both easier to use and more general. With input from the SAS community via the IUCr Commission on SAS and attendees of the triennial 2022 SAS meeting (SAS2022, Campinas, Brazil), an updated reporting template table has been developed that includes standard descriptions for proteins, glycosylated proteins, DNA and RNA, with some reorganization of the data to improve readability and interpretation. In addition, a specialized template has been developed for reporting SAS contrast-variation (SAS-cv) data and models that incorporates the additional reporting requirements from the 2017 guidelines for these more complicated experiments. To demonstrate their utility, examples of reporting with these new templates are provided for a SAS study of a DNA–protein complex and a SAS-cv experiment on a protein complex. The examples demonstrate how the tabulated information promotes transparent reporting that, in combination with the recommended figures and additional information best presented in the main text, enables the reader of the work to readily draw their own conclusions regarding the quality of the data and the validity of the models presented. International Union of Crystallography 2023-02-07 /pmc/articles/PMC9912924/ /pubmed/36762858 http://dx.doi.org/10.1107/S2059798322012141 Text en © Jill Trewhella et al. 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Papers Trewhella, Jill Jeffries, Cy M. Whitten, Andrew E. 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data |
title | 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data |
title_full | 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data |
title_fullStr | 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data |
title_full_unstemmed | 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data |
title_short | 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data |
title_sort | 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data |
topic | Research Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9912924/ https://www.ncbi.nlm.nih.gov/pubmed/36762858 http://dx.doi.org/10.1107/S2059798322012141 |
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