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电子显微镜数据库(EMDB)中螺旋对称参数的验证

Validation of helical symmetry parameters in the EMDB.

作者信息

Li Daoyi, Muñoz Pérez María, Zhang Xiaoqi, Li Jiaqing, Jiang Wen

机构信息

Department of Biological Sciences, Purdue University, West Lafayette, IN 47907, USA.

Department of Biochemistry and Molecular Biology, The Pennsylvania State University, University Park, PA 16802, USA.

出版信息

Acta Crystallogr D Struct Biol. 2025 Oct 1;81(Pt 10):527-534. doi: 10.1107/S2059798325007260. Epub 2025 Sep 4.

Abstract

Helical symmetry is a structural feature of many biological assemblies, including cytoskeletons, viruses and pathological amyloid fibrils. The helical parameters twist and rise are unique metadata for helical structures. With the increasing number of helical structures being resolved through cryo-EM and deposited in the EMDB, there is a growing possibility of errors in the metadata associated with these entries. During our cryo-EM analysis of protein amyloids and the development of helical analysis tools, we realized that many deposited helical parameters appear to be inconsistent with the associated density maps. Here, we have developed a comprehensive validation process that examines the consistency of these parameters by combining high-throughput computational evaluation with manual verification. Multiple errors were identified and corrected for ∼14% of the total entries, including missing parameters, swapped twist and rise values, incorrect sign of twist angles, partial symmetries and bona fide errors. Our validation code, workflow and the validated parameters are publicly available.

摘要

螺旋对称性是许多生物组装体的结构特征,包括细胞骨架、病毒和病理性淀粉样纤维。螺旋参数“扭曲”和“上升”是螺旋结构独特的元数据。随着通过冷冻电镜解析并存储在电子显微镜数据库(EMDB)中的螺旋结构数量不断增加,与这些条目不相关的元数据出现错误的可能性也在增加。在我们对蛋白质淀粉样纤维进行冷冻电镜分析以及开发螺旋分析工具的过程中,我们意识到许多存储的螺旋参数似乎与相关的密度图不一致。在此,我们开发了一个全面的验证过程,通过将高通量计算评估与人工验证相结合来检查这些参数的一致性。我们识别出了多个错误,并对约14%的总条目进行了修正,这些错误包括参数缺失、扭曲和上升值交换、扭曲角符号错误、部分对称性以及真实错误。我们的验证代码、工作流程和经过验证的参数均可公开获取。

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