ArticleActa crystallographica. Section D, Biological crystallography2015
Uniqueness of models from small-angle scattering data: the impact of a hydration shell and complementary NMR restraints.
Article in Acta crystallographica. Section D, Biological crystallography, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- How protein hydration depends on amino acid composition, peptide conformation, and force fields.Biophysical journal · 2026Article
- Scrutinizing the protein hydration shell from molecular dynamics simulations against consensus small-angle scattering data.Communications chemistry · 2023Article
- Water molecule ordering on the surface of an intrinsically disordered protein.Biophysical journal · 2023Article
- A round-robin approach provides a detailed assessment of biomolecular small-angle scattering data reproducibility and yields consensus curves for benchmarking.Acta crystallographica. Section D, Structural biology · 2022Article
- Addressing the challenges of modeling the scattering from bottlebrush polymers in solution.Journal of polymer science (2020) · 2020Article
- The role of small-angle scattering in structure-based screening applications.Biophysical reviews · 2018Review
- 2017 publication guidelines for structural modelling of small-angle scattering data from biomolecules in solution: an update.Acta crystallographica. Section D, Structural biology · 2017Article
- Time-resolved neutron scattering provides new insight into protein substrate processing by a AAA+ unfoldase.Scientific reports · 2017Article
- SAXS/SANS on Supercharged Proteins Reveals Residue-Specific Modifications of the Hydration Shell.Biophysical journal · 2016Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Small-angle scattering (SAS) has witnessed a breathtaking renaissance and expansion over the past 15 years regarding the determination of biomacromolecular structures in solution. While important issues such as sample quality, good experimental practice and guidelines for data analysis, interpretation, presentation, publication and deposition are increasingly being recognized, crucial topics such as the uniqueness, precision and accuracy of the structural models obtained by SAS are still only poorly understood and addressed. The present article provides an overview of recent developments in these fields with a focus on the influence of complementary NMR restraints and of a hydration shell on the uniqueness of biomacromolecular models. As a first topic, the impact of incorporating NMR orientational restraints in addition to SAS distance restraints is discussed using a quantitative visual representation that illustrates how the possible conformational space of a two-body system is reduced as a function of the available data. As a second topic, the impact of a hydration shell on modelling parameters of a two-body system is illustrated, in particular on its inter-body distance. Finally, practical recommendations are provided to take both effects into account and promising future perspectives of SAS approaches are discussed.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.