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PMID: 24924264 Published · ppublish English Journal Article Research Support, N.I.H., Intramural Review

Using small angle solution scattering data in Xplor-NIH structure calculations.

Progress in nuclear magnetic resonance spectroscopy ·Vol. 80 ·2014-07-00 ·Pages 1-11

Schwieters CD, Clore GM

Abstract

This contribution describes the use of small and wide angle X-ray and small angle neutron scattering for biomolecular structure calculation using the program Xplor-NIH, both with and without NMR data. The current algorithms used for calculating scattering curves are described, and the use of scattering data as a structural restraint is given concrete form as a fragment of an Xplor-NIH structure calculation script. We review five examples of the use of scattering data in structure calculation, including the treatment of single domain proteins, nucleic acids, structure determination of large proteins, and the use of ensemble representations to characterize small and large amplitude motions.

Keywords
NMR restraints SANS SAXS Structure determination WAXS
MeSH Terms
Animals Humans Macromolecular Substances/chemistry Models, Molecular Molecular Structure National Institutes of Health (U.S.) Nuclear Magnetic Resonance, Biomolecular Scattering, Small Angle United States X-Ray Diffraction/methods
Chemicals
Macromolecular Substances
Authors & Affiliations
2 authors, click to expand affiliations / ORCID
Schwieters Charles D
Division of Computational Bioscience, Center for Information Technology, National Institutes of Health, Building 12A, Bethesda, MD 20892-5624, United States. Electronic address: charles.schwieters@nih.gov.
Clore G Marius
Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Bethesda, MD 20892-0510, United States. Electronic address: mariusc@mail.nih.gov.
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Article Info
Journal
Progress in nuclear magnetic resonance spectroscopy
Abbr.
Prog Nucl Magn Reson Spectrosc
ISSN
1873-3301
DOI
10.1016/j.pnmrs.2014.03.001
Email
charles.schwieters@nih.gov
mariusc@mail.nih.gov
Published
2014-07-00
Epub
2014-00-03
Pages
1-11
Language
English
Region
England
NLM ID
9886009
PMCID
PMC4057650
Subset
IM
Grants
Intramural NIH HHS · Z99 CT999999 · United States
External Links
PubMed source DOI: 10.1016/j.pnmrs.2014.03.001 PMC Full Text View journal details
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