Automatic structure determination based on the single-wavelength anomalous diffraction technique away from an absorption edge.

The phasing of macromolecular structures based on the use of the single-wavelength anomalous diffraction method has recently enjoyed a revival. Here, additional evidence is provided that the method may be successfully applied at wavelengths remote from the absorption edge of interest and that it is in principle applicable to a large number of systems. This opens up the possibility of rapid and reliable automatic de novo structure determination using simple experimental configurations with no need for wavelength tunability or absorption-edge scanning. The method should therefore be exploitable at most synchrotron beamlines. The effects of data completeness and multiplicity on the quality of the phases obtained are discussed as are the prospects for the automation of macromolecular structure solution based on the experimental protocols described.