Advanced ensemble modelling of flexible macromolecules using X-ray solution scattering

By Giancarlo Tria, H. Mertens, Michael Kachala, Dmitri I. Svergun. IUCrJ, 2015

530 citations recorded by the source corpus.

New developments in the modelling of flexible biological macromolecules from SAXS data offer extended possibilities of using high-resolution models and provide metrics for quantitative characterization of the reconstructed ensembles.

Subfields: Materials Chemistry, Molecular Biology, Polymers and Plastics

View Paper: https://www.semanticscholar.org/paper/48ef748f812d5be72e51f026179d470654f8fd02

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Citations in the corpus

ATSAS 2.8: a comprehensive data analysis suite for small-angle scattering from macromolecular solutions (2017, methodology): “The metrics Rflex and R , based on information entropy, have also been introduced (Shannon & Weaver, 1949; Tria et al., 2015), to quantitatively characterize the degree of flexibility of the protein.”
Solution structure(s) of trinucleosomes from contrast variation SAXS (2021, methodology): “While EOM may provide more detailed information about the contents of the ensemble, the main parameters of interest relate to the unwrapping of the nucleosomes and the organization of the flankers, both of which are readily found through P(r).”
Outcome of the First wwPDB Hybrid/Integrative Methods Task Force Workshop (2015, unknown): “Finally, an ensemble of models may be provided to underscore the uncertainty in the input information, with each individual model satisfying the input information within an acceptable threshold (e.g., NMR-derived ensembles currently available in the PDB (Clore and Gronenborn, 1991; Snyder et al., 20”
A practical guide to small angle X‐ray scattering (SAXS) of flexible and intrinsically disordered proteins (2015, methodology): “Using e.g. EOM as described above a model of flexibility is assumed in the pool generation, and the pool may or may not lead to an adequate fit to the experimental data.”