Molecular structure from X-ray diffraction

Abstract

The main crystallographic databases have increased in size substantially in the last few years and been joined by a free to use alternative. Results from the most recent crystal structure prediction exercise show that there has been a significant advance in the methods used. The principal improvements in structure solution methods include the extension of techniques originally developed for protein structure determination to powder crystallography, and the application of low resolution phasing information from solution scattering to solid-state structure analysis. Methods for validating structures have highlighted some examples of problems arising from careless work and obvious fraud.