It started off as a Cys, how did it end up like this? Identifying the extent of unmodelled oxidatively modified cysteines within the Protein Data Bank

This work examines data contained within 118 215 structures in the Protein Data Bank for unmodelled difference density concomitant with unmodelled oxidatively damaged cysteines. This analysis demonstrates that site-specific oxidation of residues is a phenomenon of which the experimenter should be aware, and highlights the need for a suitable detection tool within refinement software.

Updating direct methods VI. The extended use of the information contained in the Patterson map

The Patterson map is used as prior information for estimating triplet invariants. The method makes use not only of the information contained in the individual Patterson peaks, but also of that contained in suitably selected triples of Patterson peaks: they provide a valuable additional contribution to the triplet invariant estimate.

Unusual backfolded binding poses of BAZ2A bromodomain binders

We identified BAZ2A-binding compounds assuming a peculiar, almost enclosed, conformation. These molecules pose a basis for the development of potent BAZ2A macrocyclic inhibitors, as performed for other bromodomains.