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

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 i...

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Detalles Bibliográficos
Autores principales: Bengtsson, Viktor E. G., Pacoste, Laura, de la Rosa-Trevin, José Miguel, Hofer, Gerhard, Zou, Xiaodong, Xu, Hongyi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Computer Programs
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9172039/
https://www.ncbi.nlm.nih.gov/pubmed/35719296
http://dx.doi.org/10.1107/S1600576722002758
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author Bengtsson, Viktor E. G.
Pacoste, Laura
de la Rosa-Trevin, José Miguel
Hofer, Gerhard
Zou, Xiaodong
Xu, Hongyi
author_facet Bengtsson, Viktor E. G.
Pacoste, Laura
de la Rosa-Trevin, José Miguel
Hofer, Gerhard
Zou, Xiaodong
Xu, Hongyi
author_sort Bengtsson, Viktor E. G.
collection PubMed
description 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.
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spelling pubmed-91720392022-06-17 Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data Bengtsson, Viktor E. G. Pacoste, Laura de la Rosa-Trevin, José Miguel Hofer, Gerhard Zou, Xiaodong Xu, Hongyi J Appl Crystallogr Computer Programs 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. International Union of Crystallography 2022-04-22 /pmc/articles/PMC9172039/ /pubmed/35719296 http://dx.doi.org/10.1107/S1600576722002758 Text en © Viktor E. G. Bengtsson et al. 2022 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Computer Programs
Bengtsson, Viktor E. G.
Pacoste, Laura
de la Rosa-Trevin, José Miguel
Hofer, Gerhard
Zou, Xiaodong
Xu, Hongyi
Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data
title Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data
title_full Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data
title_fullStr Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data
title_full_unstemmed Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data
title_short Scipion-ED: a graphical user interface for batch processing and analysis of 3D ED/MicroED data
title_sort scipion-ed: a graphical user interface for batch processing and analysis of 3d ed/microed data
topic Computer Programs
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9172039/
https://www.ncbi.nlm.nih.gov/pubmed/35719296
http://dx.doi.org/10.1107/S1600576722002758
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