Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data.
Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data.
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DOI：
10.1107/s1600576722002758
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发表时间：
2022-06-01
影响因子：
6.1
通讯作者：
Xu, Hongyi
中科院分区：
文献类型：
--
作者：
Bengtsson, Viktor E. G.;Pacoste, Laura;de La Rosa-Trevin, Jose Miguel;Hofer, Gerhard;Zou, Xiaodong;Xu, Hongyi
介绍了三维电子衍射(3D ED)/微晶电子衍射（MicroED）数据处理和分析的图形用户界面程序scipio -ED的设计和使用方法。数据合并策略对解决四方溶菌酶未建模特征的能力的影响的研究包括作为scipio - ed优势的例证。三维电子衍射(3D - ED)/微晶电子衍射（MicroED）技术越来越受欢迎。然而，数据处理往往不适合现有的图形用户界面软件，而是需要使用终端或脚本。本文描述的scipio -ED为处理3D ED/MicroED数据提供了图形用户界面和可扩展框架。本文描述了一个说明性项目，其中在四方溶菌酶上收集的多个3D ED/MicroED数据集通过scipio -ED接口使用DIALS进行处理。在三种合并数据集的策略之间比较了解决静电势图中未建模特征的能力。
The design and usage of Scipion-ED, a graphical user interface program for processing and analysis of three-dimensional electron diffraction (3D ED)/microcrystal electron diffraction (MicroED) data, are presented. A study of the influence of data merging strategies on the ability to resolve unmodelled features of tetragonal lysozyme is included as an illustration of the advantages of Scipion-ED. Three-dimensional electron diffraction (3D ED)/microcrystal electron diffraction (MicroED) techniques are gaining in popularity. However, the data processing often does not fit existing graphical user interface software, instead requiring the use of the terminal or scripting. Scipion-ED, described in this article, provides a graphical user interface and extendable framework for processing of 3D ED/MicroED data. An illustrative project is described, in which multiple 3D ED/MicroED data sets collected on tetragonal lysozyme were processed with DIALS through the Scipion-ED interface. The ability to resolve unmodelled features in the electrostatic potential map was compared between three strategies for merging data sets.