forthcoming articles

Examples are presented of successful data processing, phasing and refinement strategies for non-merohedral twins, covering the range from minerals to proteins.

In this work the X-ray crystal structures of four different deuterium labelled versions of CA IX_SV are compared and discussed. The results show that the overall structure and active site organization of each version are essentially the same, paving the way for future neutron protein crystallography studies.

This article describes a method for the quantification of relative amounts of different metal ions in binding sites of metalloproteins by X-ray anomalous dispersion.

Pili, polymers of the major pilin, in Gram-positive bacteria are flexible rod proteins associated with the bacterial cell surface that play important roles in initial adhesion to host tissues and colonization. Crystal structures of major pilins from C. perfringens strains have been determined, which were considered to be in an equilibrium state between an elongated and a bent structure through dynamic conformational change.

A new haloacid dehalogenase (HAD) phosphatase originating from T. thioreducens was expressed, purified and crystallized, and its structure was refined to 1.75 Å resolution. Structural studies confirmed the presence of the canonical HAD phosphatase fold with the HAD signature motifs and of Mg²⁺ ion in the active site. The results of computational docking and enzymatic assays identified possible substrates of the enzyme.

Structural and enzymological explorations of α-hydroxyacid oxidases uncover new flavin mononucleotide-mediated reactions and intermediates.

Recent advances in automated protein model building using ARP/wARP are presented. The new methods include machine-learning-enhanced sequence assignment and loop building using a fragment database.

PeakProbe facilitates the automated modelling of ordered solvent in macromolecular crystal structures by analysing features of the electron density and chemical environment surrounding a given coordinate. The extracted data are transformed to a resolution-independent score space and likely solvent models are predicted based on the frequency distributions observed in a large-scale sample of the PDB.