TY  - JOUR
A1  - Brehm, Wolfgang
A1  - White, Thomas
A1  - Chapman, Henry N.
T1  - Crystal diffraction prediction and partiality estimation using Gaussian basis functions
Y1  - 2023-02-17
VL  - 79
IS  - 2
SP  - 145
EP  - 162
JF  - Acta Crystallographica Section A
DO  - 10.1107/S2053273323000682
PB  - International Union of Crystallography
N2  - 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.
N2  - Reflection position, size and shape prediction and partiality estimation of crystal diffraction by integrating using a Gaussian basis are described.
UR  - http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/10830
ER  -