forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section D: Structural Biology.

See also Forthcoming articles in all IUCr journals.

Accepted 16 July 2019

Non-merohedral twinning: from minerals to proteins

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

Accepted 12 July 2019

Structural comparison of protiated, H/D-exchanged and deuterated human carbonic anhydrase IX

In this work the X-ray crystal structures of four different deuterium labelled versions of CA IXSV 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.

Accepted 10 July 2019

Location-specific qu­antification of protein-bound metal ions by X-ray anomalous dispersion: Q-XAD

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.

Accepted 8 July 2019

Structures of major pilins in Clostridium perfringens demonstrate dynamic conformational change

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.

Accepted 3 July 2019

A novel structurally characterized haloacid dehalogenase phosphatase from Thermococcus thioreducens with diverse substrate specificity

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.

Accepted 3 July 2019

Biochemical and structural explorations of α-hydroxyacid oxidases reveal a four-electron oxidative de­carboxylation reaction

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

Accepted 30 June 2019

Sequence assignment for low-resolution modelling of protein crystal structures

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.

Accepted 22 June 2019

Prediction of models for ordered solvent in macromolecular structures by a classifier based upon resolution-independent projections of local feature data

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.

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