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 17 September 2016

A public database of macromolecular diffraction experiments

The Integrated Resource for Reproducibility in Macromolecular Crystallography (IRRMC) is a large, scalable and searchable web-accessible archive of protein crystallography diffraction experiments organized according to metadata.

Accepted 13 September 2016

Automated refinement of macromolecular structures at low resolution using prior information

An automated pipeline for low-resolution structure refinement (LORESTR) has been developed to assist in the hassle-free refinement of difficult cases. The pipeline automates the selection of high-resolution homologues for external restraint generation and optimizes the parameters for ProSMART and REFMAC5, improving R factors and geometry statistics in 94% of the test cases.

Accepted 9 September 2016

Using more than 801,296 small molecule crystal structures to aid in protein structure refinement and analysis

A guide to how the Cambridge Structural Database can be used to aid macromolecular crystallography.

Accepted 9 September 2016

Conservation in the mechanism of glucuronoxylan hydrolysis revealed by the structure of glucuronoxylan xylano­hydrolase (CtXyn30A) from Clostridium thermocellum

The thermostable glucuronoxylan endo-β-1,4-xylanase from C. thermocellum cleaves the xylan chain specifically at sites containing 4-O-methylglucuronic acid substitutions. The structure of the ligand-bound enzyme mutant E225A solved at 1.17 Å resolution shows binding of the xylotetraose-cleavage oligosaccharides at subsites −3 to +2.

Accepted 23 August 2016

Glycoblocks: a schematic three-dimensional representation for glycans and their interactions

With structural glycoscience finally catching fire, the need for a clear way of depicting glycans and their interactions in three dimensions is more pressing than ever. Here the Glycoblocks representationis introduced, which combines a simplified bonding network depiction with the familiar two-dimensional glycan notation, brought into three-dimensions.

Accepted 13 June 2016

WONKA and OOMMPPAA: analysis of protein–ligand interaction data to direct structure-based drug design

The background to and development of WONKA and OOMMPPAA, tools for structure-based drug design, is described.


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