Methods for SAXS-Based Structure Determination of Biomolecular Complexes

Yang, Sichun

doi:10.1002/adma.201304475

Title: Methods for SAXS-Based Structure Determination of Biomolecular Complexes

Journal Article · Fri May 30 00:00:00 EDT 2014 · Advanced Materials

DOI:https://doi.org/10.1002/adma.201304475· OSTI ID:1165626

Yang, Sichun ^[1]

Case Western Reserve Univ., Cleveland, OH (United States). Center for Proteomics and Dept. of Pharmacology

Measurements from small-angle X-ray scattering (SAXS) are highly informative to determine the structures of bimolecular complexes in solution. Here, we describe current and recent SAXS-driven developments, with an emphasis on computational modeling. In particular, accurate methods to computing one theoretical scattering profile from a given structure model are discussed, with a key focus on structure factor coarse-graining and hydration contribution. Methods for reconstructing topological structures from an experimental SAXS profile are currently under active development. We report on several modeling tools designed for conformation generation that make use of either atomic-level or coarse-grained representations. Furthermore, since large, flexible biomolecules can adopt multiple well-defined conformations, a traditional single-conformation SAXS analysis is inappropriate, so we also discuss recent methods that utilize the concept of ensemble optimization, weighing in on the SAXS contributions of a heterogeneous mixture of conformations. These tools will ultimately posit the usefulness of SAXS data beyond a simple space-filling approach by providing a reliable structure characterization of biomolecular complexes under physiological conditions.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US National Institutes of Health (NIH)

Grant/Contract Number:: AC02-06CH11357; AC02-98CH10886

OSTI ID:: 1165626

Journal Information:: Advanced Materials, Vol. 26, Issue 46; ISSN 0935-9648

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 37 works

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