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

Viktor E.G. Bengtsson, Laura Pacoste, José Miguel De La Rosa-Trevin, Gerhard Hofer, Xiaodong Zou^*, Hongyi Xu^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

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.

Original language	English
Pages (from-to)	638-646
Number of pages	9
Journal	Journal of Applied Crystallography
Volume	55
Early online date	22 Apr 2022
DOIs	https://doi.org/10.1107/S1600576722002758
Publication status	Published - Jun 2022
Externally published	Yes

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

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, computer programs., data processing, electron diffraction, MicroED",

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doi = "10.1107/S1600576722002758",

language = "English",

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T1 - Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data

AU - Bengtsson, Viktor E.G.

AU - Pacoste, Laura

AU - De La Rosa-Trevin, José Miguel

AU - Hofer, Gerhard

AU - Zou, Xiaodong

AU - Xu, Hongyi

PY - 2022/6

Y1 - 2022/6

N2 - 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.

AB - 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.

KW - 3D ED

KW - computer programs.

KW - data processing

KW - electron diffraction

KW - MicroED

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DO - 10.1107/S1600576722002758

M3 - Article

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JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

ER -

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

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