Methods for SAXS-Based Structure Determination of Biomolecular Complexes
Abstract
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.
- Authors:
-
- Case Western Reserve Univ., Cleveland, OH (United States). Center for Proteomics and Dept. of Pharmacology
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); US National Institutes of Health (NIH)
- OSTI Identifier:
- 1165626
- Grant/Contract Number:
- AC02-06CH11357; AC02-98CH10886
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Advanced Materials
- Additional Journal Information:
- Journal Volume: 26; Journal Issue: 46; Journal ID: ISSN 0935-9648
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 59 BASIC BIOLOGICAL SCIENCES; computing; protein; DNA; RNA; ensemble optimization; biomolecular complexes
Citation Formats
Yang, Sichun. Methods for SAXS-Based Structure Determination of Biomolecular Complexes. United States: N. p., 2014.
Web. doi:10.1002/adma.201304475.
Yang, Sichun. Methods for SAXS-Based Structure Determination of Biomolecular Complexes. United States. https://doi.org/10.1002/adma.201304475
Yang, Sichun. Fri .
"Methods for SAXS-Based Structure Determination of Biomolecular Complexes". United States. https://doi.org/10.1002/adma.201304475. https://www.osti.gov/servlets/purl/1165626.
@article{osti_1165626,
title = {Methods for SAXS-Based Structure Determination of Biomolecular Complexes},
author = {Yang, Sichun},
abstractNote = {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.},
doi = {10.1002/adma.201304475},
journal = {Advanced Materials},
number = 46,
volume = 26,
place = {United States},
year = {Fri May 30 00:00:00 EDT 2014},
month = {Fri May 30 00:00:00 EDT 2014}
}
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- International Union of Crystallography (IUCr)
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