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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.

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  • 1Division 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.
  • 2Laboratory 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.


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.


NMR restraints; SANS; SAXS; Structure determination; WAXS

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