Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data

Viktor E G Bengtsson; Laura Pacoste; José Miguel de la Rosa-Trevin; Gerhard Hofer; Xiaodong Zou; Hongyi Xu

doi:10.1107/S1600576722002758

Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data

J Appl Crystallogr. 2022 Apr 22;55(Pt 3):638-646. doi: 10.1107/S1600576722002758. eCollection 2022 Jun 1.

Authors

Viktor E G Bengtsson¹, Laura Pacoste¹, José Miguel de la Rosa-Trevin², Gerhard Hofer¹, Xiaodong Zou¹, Hongyi Xu¹

Affiliations

¹ Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, SE-106 91, Sweden.
² Department of Biochemistry and Biophysics, Science for Life Laboratory, Stockholm University, Stockholm, SE-106 91, Sweden.

Abstract

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.

Keywords: 3D ED; MicroED; computer programs; data processing; electron diffraction.

Grants and funding

The project is supported by the Swedish Research Council (2017-05333, HX; 2019-00815, XZ), the Knut and Alice Wallenberg Foundation (2018.0237, XZ), and the Science for Life Laboratory through the technique development grant (MicroED@SciLifeLab).