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

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

Author information

1
Department of Haematology, Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK.
2
Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
3
1] Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA. [2] Department of Biochemistry and Biophysics, University of California, San Francisco, San Francisco, California, USA.
4
Los Alamos National Laboratory, Los Alamos, New Mexico, USA.

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.

PMID:
25532136
PMCID:
PMC4312553
DOI:
10.1038/nmeth.3212
[Indexed for MEDLINE]
Free PMC Article

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