ArticleActa crystallographica. Section A, Foundations and advances2023
Crystal diffraction prediction and partiality estimation using Gaussian basis functions.
Article in Acta crystallographica. Section A, Foundations and advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
- GARFIELD, a toolkit for interpreting ultrafast electron diffraction data of imperfect quasi-single crystals.Structural dynamics (Melville, N.Y.) · 2025Article
- Interpreting macromolecular diffraction through simulation.Methods in enzymology · 2023Article
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Authors and funding
3 authors.
Funding
Abstract
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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