ArticleIUCrJ2019
Rigid-body motion is the main source of diffuse scattering in protein crystallography.
Article in IUCrJ, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- 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
- Robust total X-ray scattering workflow to study correlated motion of proteins in crystals.Nature communications · 2023Article
- Article
- Pre- and Post-publication Verification for Reproducible Data Mining in Macromolecular Crystallography.Methods in molecular biology (Clifton, N.J.) · 2022Article
- A method for intuitively extracting macromolecular dynamics from structural disorder.Nature communications · 2021Article
- Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.Structural dynamics (Melville, N.Y.) · 2021Article
- Combining X-rays, neutrons and electrons, and NMR, for precision and accuracy in structure-function studies.Acta crystallographica. Section A, Foundations and advances · 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
- Liquid-like and rigid-body motions in molecular-dynamics simulations of a crystalline protein.Structural dynamics (Melville, N.Y.) · 2019Article
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Authors and funding
3 authors.
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Abstract
The origin of diffuse X-ray scattering from protein crystals has been the subject of debate over the past three decades regarding whether it arises from correlated atomic motions within the molecule or from rigid-body disorder. Here, a supercell approach to modelling diffuse scattering is presented that uses ensembles of molecular models representing rigid-body motions as well as internal motions as obtained from ensemble refinement. This approach allows oversampling of Miller indices and comparison with equally oversampled diffuse data, thus allowing the maximum information to be extracted from experiments. It is found that most of the diffuse scattering comes from correlated motions within the unit cell, with only a minor contribution from longer-range correlated displacements. Rigid-body motions, and in particular rigid-body translations, make by far the most dominant contribution to the diffuse scattering, and internal motions give only a modest addition. This suggests that modelling biologically relevant protein dynamics from diffuse scattering may present an even larger challenge than was thought.
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