Journal
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
Volume 80, Issue -, Pages 1-11Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.pnmrs.2014.03.001
Keywords
Structure determination; SAXS; WAXS; SANS; NMR restraints
Funding
- Intramural Programs of the Center for Information Technology
- NIDDK at the National Institutes of Health
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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. Published by Elsevier B.V.
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