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

Abstract

A likelihood-based method for determining the sub-structure of anomalously-scattering atoms in macromolecular crystals can allow successful structure determination by single-wavelength anomalous diffraction (SAD) X-ray analysis with weak anomalous signal. Along with 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 for extending the applicability of the SAD method in challenging cases.