Format

Send to

Choose Destination
See comment in PubMed Commons below
Prog Nucl Magn Reson Spectrosc. 2014 Jul;80:1-11. doi: 10.1016/j.pnmrs.2014.03.001. Epub 2014 Apr 3.

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

Author information

1
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.
2
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.

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

PMID:
24924264
PMCID:
PMC4057650
DOI:
10.1016/j.pnmrs.2014.03.001
[Indexed for MEDLINE]
Free PMC Article
PubMed Commons home

PubMed Commons

0 comments

    Supplemental Content

    Full text links

    Icon for Elsevier Science Icon for PubMed Central
    Loading ...
    Support Center