Macromolecular X-ray structure determination using weak, single-wavelength anomalous data.
Accepted version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Bunkóczi, Gábor
McCoy, Airlie J
Echols, Nathaniel
Grosse-Kunstleve, Ralf W
Adams, Paul D
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.
Description
Keywords
Algorithms, Crystallography, X-Ray, Likelihood Functions, Macromolecular Substances, Models, Molecular, Signal-To-Noise Ratio, Software
Journal Title
Nat Methods
Conference Name
Journal ISSN
1548-7091
1548-7105
1548-7105
Volume Title
12
Publisher
Nature Publishing Group
Publisher DOI
Rights
All rights reserved
Sponsorship
Wellcome Trust (082961/Z/07/Z)
Wellcome Trust (100140/Z/12/Z)
National Institute of General Medical Sciences (P01GM063210)
Wellcome Trust (100140/Z/12/Z)
National Institute of General Medical Sciences (P01GM063210)