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Crystal diffraction prediction and partiality estimation using Gaussian basis functions

The recent diversification of macromolecular crystallographic experiments including the use of pink beams, convergent electron diffraction and serial snapshot crystallography has shown the limitations of using the Laue equations for diffraction prediction. This article gives a computationally effici...

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Detalles Bibliográficos
Autores principales: Brehm, Wolfgang, White, Thomas, Chapman, Henry N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979942/
https://www.ncbi.nlm.nih.gov/pubmed/36862040
http://dx.doi.org/10.1107/S2053273323000682
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author Brehm, Wolfgang
White, Thomas
Chapman, Henry N.
author_facet Brehm, Wolfgang
White, Thomas
Chapman, Henry N.
author_sort Brehm, Wolfgang
collection PubMed
description The recent diversification of macromolecular crystallographic experiments including the use of pink beams, convergent electron diffraction and serial snapshot crystallography has shown the limitations of using the Laue equations for diffraction prediction. This article gives a computationally efficient way of calculating approximate crystal diffraction patterns given varying distributions of the incoming beam, crystal shapes and other potentially hidden parameters. This approach models each pixel of a diffraction pattern and improves data processing of integrated peak intensities by enabling the correction of partially recorded reflections. The fundamental idea is to express the distributions as weighted sums of Gaussian functions. The approach is demonstrated on serial femtosecond crystallography data sets, showing a significant decrease in the required number of patterns to refine a structure to a given error.
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spelling pubmed-99799422023-03-03 Crystal diffraction prediction and partiality estimation using Gaussian basis functions Brehm, Wolfgang White, Thomas Chapman, Henry N. Acta Crystallogr A Found Adv Research Papers The recent diversification of macromolecular crystallographic experiments including the use of pink beams, convergent electron diffraction and serial snapshot crystallography has shown the limitations of using the Laue equations for diffraction prediction. This article gives a computationally efficient way of calculating approximate crystal diffraction patterns given varying distributions of the incoming beam, crystal shapes and other potentially hidden parameters. This approach models each pixel of a diffraction pattern and improves data processing of integrated peak intensities by enabling the correction of partially recorded reflections. The fundamental idea is to express the distributions as weighted sums of Gaussian functions. The approach is demonstrated on serial femtosecond crystallography data sets, showing a significant decrease in the required number of patterns to refine a structure to a given error. International Union of Crystallography 2023-02-17 /pmc/articles/PMC9979942/ /pubmed/36862040 http://dx.doi.org/10.1107/S2053273323000682 Text en © Wolfgang Brehm et al. 2023 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 Research Papers
Brehm, Wolfgang
White, Thomas
Chapman, Henry N.
Crystal diffraction prediction and partiality estimation using Gaussian basis functions
title Crystal diffraction prediction and partiality estimation using Gaussian basis functions
title_full Crystal diffraction prediction and partiality estimation using Gaussian basis functions
title_fullStr Crystal diffraction prediction and partiality estimation using Gaussian basis functions
title_full_unstemmed Crystal diffraction prediction and partiality estimation using Gaussian basis functions
title_short Crystal diffraction prediction and partiality estimation using Gaussian basis functions
title_sort crystal diffraction prediction and partiality estimation using gaussian basis functions
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979942/
https://www.ncbi.nlm.nih.gov/pubmed/36862040
http://dx.doi.org/10.1107/S2053273323000682
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