2023 update of template tables for reporting biomolecular structural modelling of small‐angle scattering data

Jill Trewhella; Cy M. Jeffries; Andrew E. Whitten

摘要

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.

机译：指南是在2017年出版的报告结构造型的小角散射(SAS)的生物分子数据的解决方案以最佳实践文档等实验和分析。重大进展在SAS数据和模型存档,IUCr期刊编辑宣布IUCr生物学期刊会要求沉积的SAS数据用于生物分子结构解决方案到一个公共档案是吗?这种情况下,报告模板表伴随2017年出版的指导方针与专注于他们两个了易于使用和更普遍。SAS社区通过SAS IUCr委员会和三年2022 sa会议的与会者(SAS2022、坎皮纳斯、巴西),一个更新的报告表了,包括模板标准描述蛋白质,糖基化的蛋白质、DNA和RNA,一些重组的数据来提高可读性和解释。报告SAS的模板了对比的变化(SAS必经cv)数据和模型包含额外的报告要求从2017年这些指南更复杂的实验。他们的工具,与这些报告的例子新模板的SAS研究提供dna蛋白质复杂的和一个SAS简历实验复杂的蛋白质。列表信息促进透明的报告,结合推荐的数据和其他信息最好的呈现主要文本,使读者容易把自己的工作有关的质量数据和结论模型的有效性。

2023 update of template tables for reporting biomolecular structural modelling of small‐angle scattering data

摘要

著录项

相关主题

期刊订阅