Macromolecular X-ray structure determination using weak, single-wavelength anomalous data

Nat Methods. 2015 Feb;12(2):127-30. doi: 10.1038/nmeth.3212. Epub 2014 Dec 22.

Abstract

We describe a likelihood-based method for determining the substructure of anomalously scattering atoms in macromolecular crystals that allows successful structure determination by single-wavelength anomalous diffraction (SAD) X-ray analysis with weak anomalous signal. With the use of partial models and electron density maps in searches for anomalously scattering atoms, testing of alternative values of parameters and parallelized automated model-building, this method has the potential to extend the applicability of the SAD method in challenging cases.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Crystallography, X-Ray / methods*
  • Likelihood Functions
  • Macromolecular Substances / chemistry*
  • Models, Molecular
  • Signal-To-Noise Ratio
  • Software*

Substances

  • Macromolecular Substances