ArticleProceedings of the National Academy of Sciences of the United States of America2016
Measuring and modeling diffuse scattering in protein X-ray crystallography.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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21 citing papers in PubMed.
- Bayesian multi-state multi-condition modeling of a protein structure based on X-ray crystallography data.bioRxiv : the preprint server for biology · 2025Article
- Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0].Living journal of computational molecular science · 2025Article
- Accelerating structural dynamics through integrated research informatics.Structural dynamics (Melville, N.Y.) · 2025Article
- Scaling and merging macromolecular diffuse scattering with mdx2.Acta crystallographica. Section D, Structural biology · 2024Article
- Scaling and merging macromolecular diffuse scattering withbioRxiv : the preprint server for biology · 2024Article
- Processing macromolecular diffuse scattering data.bioRxiv : the preprint server for biology · 2023Article
- Depth resolved pencil beam radiography using AI - a proof of principle study.Journal of instrumentation : an IOP and SISSA journal · 2022Article
- Correlated Motions in Structural Biology.Biochemistry · 2021Review
- Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.Structural dynamics (Melville, N.Y.) · 2021Article
- Diffuse X-ray scattering from correlated motions in a protein crystal.Nature communications · 2020Article
- Advances in methods for atomic resolution macromolecular structure determination.F1000Research · 2020Review
- Article
- Bringing diffuse X-ray scattering into focus.Current opinion in structural biology · 2018Review
- Intermolecular correlations are necessary to explain diffuse scattering from protein crystals.IUCrJ · 2018Article
- Interactions that know no boundaries.IUCrJ · 2018Article
- Continuous diffraction of molecules and disordered molecular crystals.Journal of applied crystallography · 2017Article
- Slow conformational exchange and overall rocking motion in ubiquitin protein crystals.Nature communications · 2017Article
- X-ray Scattering Studies of Protein Structural Dynamics.Chemical reviews · 2017Review
- Correlated Motions from Crystallography beyond Diffraction.Accounts of chemical research · 2017Article
- A public database of macromolecular diffraction experiments.Acta crystallographica. Section D, Structural biology · 2016Article
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7 authors.
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Abstract
X-ray diffraction has the potential to provide rich information about the structural dynamics of macromolecules. To realize this potential, both Bragg scattering, which is currently used to derive macromolecular structures, and diffuse scattering, which reports on correlations in charge density variations, must be measured. Until now, measurement of diffuse scattering from protein crystals has been scarce because of the extra effort of collecting diffuse data. Here, we present 3D measurements of diffuse intensity collected from crystals of the enzymes cyclophilin A and trypsin. The measurements were obtained from the same X-ray diffraction images as the Bragg data, using best practices for standard data collection. To model the underlying dynamics in a practical way that could be used during structure refinement, we tested translation-libration-screw (TLS), liquid-like motions (LLM), and coarse-grained normal-modes (NM) models of protein motions. The LLM model provides a global picture of motions and was refined against the diffuse data, whereas the TLS and NM models provide more detailed and distinct descriptions of atom displacements, and only used information from the Bragg data. Whereas different TLS groupings yielded similar Bragg intensities, they yielded different diffuse intensities, none of which agreed well with the data. In contrast, both the LLM and NM models agreed substantially with the diffuse data. These results demonstrate a realistic path to increase the number of diffuse datasets available to the wider biosciences community and indicate that dynamics-inspired NM structural models can simultaneously agree with both Bragg and diffuse scattering.
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