How to use <i>DIALS</i> to process chemical crystallography 3D ED rotation data from pixel array detectors

The DIALS package provides a set of tools for crystallographic data processing. The open-source nature of the project, and a flexible interface in which individual command-line programs each have a dedicated job, have enabled the adaptation of DIALS to a wide range of experiment types, including electron diffraction. Here we present detailed instructions for the use of DIALS to process chemical crystallography diffraction data from continuous rotation electron diffraction experiments. We demonstrate processing and structure solution from three different samples from three different instruments, including two commercial instruments dedicated to electron diffraction. Each instrument has a pixel array detector, allowing low-noise data to be obtained, resulting in high quality structures. Various new features were added to DIALS to simplify the workflow for these use cases. These are described in detail, along with useful program options for electron diffraction work.

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Publication Details

Journal
Acta Crystallographica Section C Structural Chemistry
Published
2024-12-06
DOI
https://doi.org/10.1107/s2053229624011148
Citations
4
Primary Topic
Crystallization and Solubility Studies
Type
article
Field-Weighted Citation Impact
0.47

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article

How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors

David G. Waterman, Xiaodong Zou, Taimin Yang, A. Vypritskaia
4 citations
Acta Crystallographica Section C Structural Chemistry
Crystallization and Solubility Studies
0.47
article

How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors

David G. Waterman, Xiaodong Zou, Taimin Yang, A. Vypritskaia
article en
4 citations

Abstract

The DIALS package provides a set of tools for crystallographic data processing. The open-source nature of the project, and a flexible interface in which individual command-line programs each have a dedicated job, have enabled the adaptation of DIALS to a wide range of experiment types, including electron diffraction. Here we present detailed instructions for the use of DIALS to process chemical crystallography diffraction data from continuous rotation electron diffraction experiments. We demonstrate processing and structure solution from three different samples from three different instruments, including two commercial instruments dedicated to electron diffraction. Each instrument has a pixel array detector, allowing low-noise data to be obtained, resulting in high quality structures. Various new features were added to DIALS to simplify the workflow for these use cases. These are described in detail, along with useful program options for electron diffraction work.

Acta Crystallographica Section C Structural ChemistryVol. 81(1)
Rutherford Appleton Laboratory (GB), Stockholm University (SE), Research Complex at Harwell (GB)
European Commission, Stockholms Universitet, Directorate for Biological Sciences, Biotechnology and Biological Sciences Research Council
Industry, innovation and infrastructure
Openalex Percentile: Top 37%
Crystallization and Solubility Studies
0.47
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