ArticleNature communications2022
A unifying Bayesian framework for merging X-ray diffraction data.
Article in Nature communications, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
- From possibility to precision in macromolecular ensemble prediction.Nature methods · 2026Article
- Inferring structure factors of weakly populated excited states in perturbative crystallography experiments.bioRxiv : the preprint server for biology · 2026Article
- AlphaFold as a prior: experimental structure determination conditioned on a pretrained neural network.Nature methods · 2026Article
- Sensitive detection of structural dynamics using a statistical framework for comparative crystallography.Science advances · 2025Article
- Robust error calibration for serial crystallography.Acta crystallographica. Section D, Structural biology · 2025Article
- Article
- Scaling and merging time-resolved pink-beam diffraction with variational inference.Structural dynamics (Melville, N.Y.) · 2024Article
- Robust and automatic beamstop shadow outlier rejection: combining crystallographic statistics with modern clustering under a semi-supervised learning strategy.Acta crystallographica. Section D, Structural biology · 2024Article
- Laue-DIALS: Open-source software for polychromatic x-ray diffraction data.Structural dynamics (Melville, N.Y.) · 2024Article
- A snapshot love story: what serial crystallography has done and will do for us.Acta crystallographica. Section D, Structural biology · 2024Review
- Scaling and Merging Time-Resolved Laue Data with Variational Inference.bioRxiv : the preprint server for biology · 2024Article
- Sensitive Detection of Structural Differences using a Statistical Framework for Comparative Crystallography.bioRxiv : the preprint server for biology · 2024Article
- Laue-DIALS: open-source software for polychromatic X-ray diffraction data.bioRxiv : the preprint server for biology · 2024Article
- Resolving DJ-1 Glyoxalase Catalysis Using Mix-and-Inject Serial Crystallography at a Synchrotron.bioRxiv : the preprint server for biology · 2024Article
- Appraising protein conformational changes by resampling time-resolved serial x-ray crystallography data.Structural dynamics (Melville, N.Y.) · 2024Article
- The time revolution in macromolecular crystallography.Structural dynamics (Melville, N.Y.) · 2024Article
- Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- BioCARS: Synchrotron facility for probing structural dynamics of biological macromolecules.Structural dynamics (Melville, N.Y.) · 2024Article
- Deep residual networks for crystallography trained on synthetic data.Acta crystallographica. Section D, Structural biology · 2024Article
- Correcting systematic errors in diffraction data with modern scaling algorithms.Acta crystallographica. Section D, Structural biology · 2023Article
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3 authors.
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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.
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