A unifying Bayesian framework for merging X-ray diffraction data

Kevin M. Dalton, Jack B. Greisman and Doeke R. Hekstra ()
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Kevin M. Dalton: Harvard University
Jack B. Greisman: Harvard University
Doeke R. Hekstra: Harvard University

Nature Communications, 2022, vol. 13, issue 1, 1-13

Abstract: Abstract Novel X-ray methods are transforming the study of the functional dynamics of biomolecules. Key to this revolution is detection of often subtle conformational changes from diffraction data. Diffraction data contain patterns of bright spots known as reflections. To compute the electron density of a molecule, the intensity of each reflection must be estimated, and redundant observations reduced to consensus intensities. Systematic effects, however, lead to the measurement of equivalent reflections on different scales, corrupting observation of changes in electron density. Here, we present a modern Bayesian solution to this problem, which uses deep learning and variational inference to simultaneously rescale and merge reflection observations. We successfully apply this method to monochromatic and polychromatic single-crystal diffraction data, as well as serial femtosecond crystallography data. We find that this approach is applicable to the analysis of many types of diffraction experiments, while accurately and sensitively detecting subtle dynamics and anomalous scattering.

Date: 2022
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DOI: 10.1038/s41467-022-35280-8

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