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使用Diffractem和CrystFEL进行连续电子衍射数据处理

Serial Electron Diffraction Data Processing With diffractem and CrystFEL.

作者信息

Bücker Robert, Hogan-Lamarre Pascal, Miller R J Dwayne

机构信息

Max Planck Institute for the Structure and Dynamics of Matter, Center for Free-Electron Laser Science, Hamburg, Germany.

Centre for Structural Systems Biology, Department of Chemistry, University of Hamburg, Hamburg, Germany.

出版信息

Front Mol Biosci. 2021 May 19;8:624264. doi: 10.3389/fmolb.2021.624264. eCollection 2021.

Abstract

Serial electron diffraction (SerialED) is an emerging technique, which applies the snapshot data-collection mode of serial X-ray crystallography to three-dimensional electron diffraction (3D Electron Diffraction), forgoing the conventional rotation method. Similarly to serial X-ray crystallography, this approach leads to almost complete absence of radiation damage effects even for the most sensitive samples, and allows for a high level of automation. However, SerialED also necessitates new techniques of data processing, which combine existing pipelines for rotation electron diffraction and serial X-ray crystallography with some more particular solutions for challenges arising in SerialED specifically. Here, we introduce our analysis pipeline for SerialED data, and its implementation using the and program packages. Detailed examples are provided in extensive supplementary code.

摘要

连续电子衍射(SerialED)是一种新兴技术,它将连续X射线晶体学的快照数据收集模式应用于三维电子衍射(3D电子衍射),摒弃了传统的旋转方法。与连续X射线晶体学类似,即使对于最敏感的样品,这种方法也几乎完全没有辐射损伤效应,并实现了高度自动化。然而,SerialED也需要新的数据处理技术,这些技术将现有的旋转电子衍射和连续X射线晶体学的流程与一些专门针对SerialED中出现的挑战的更特殊解决方案相结合。在这里,我们介绍我们的SerialED数据分析流程,以及使用 和 程序包的实现。在大量的补充代码中提供了详细的示例。

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