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 23 August 2016

PRISM-EM: template interface-based modelling of multi-protein complexes guided by cryo-electron microscopy density maps


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-dimensional is more pressing than ever. Here we introduce the Glycoblocks representation, which combines a simplified bonding network depiction with the familiar two-dimensional glycan notation, brought into three-dimensional.

Accepted 22 August 2016

Manipulation of an existing crystal form unexpectedly results in interwoven packing networks with pseudo-translational symmetry

An NRPS didomain construct was produced using known crystal packing as a guide, and the resulting crystal has an unanticipated packing.

Accepted 16 August 2016

Empirical power laws for the radii of gyration of protein oligomers

Power laws describing the dependence of the radius of gyration on the number of residues are calculated for protein oligomers. The power laws are useful for predicting the oligomeric state from small-angle X-ray scattering, identifying elongated proteins and validating the annotation of biological assembly.

Accepted 12 August 2016

Validation and correction of Zn–CysxHisy complexes

A method is presented to automatically validate and correct Zn–CysxHisy complexes that have a distorted tetrahedral geometry.

Accepted 12 August 2016

From deep TLS validation to ensembles of atomic models built from elemental motions. Addenda and corrigendum


Accepted 11 August 2016

Crystal structures of the di­sulfide reductase DsbM from Pseudomonas aeruginosa

High-resolution structures of the cytosolic disulfide reductase DsbM in apo and S-glutathionylated states are described.

Accepted 9 August 2016

Online ion-exchange chromatography for small-angle X-ray scattering

SAXS coupled with online ion-exchange chromatography allows the collection of high-quality BioSAXS data.

Accepted 3 August 2016

Structural studies of a cold-adapted dimeric β-D-galactosidase from Paracoccus sp. 32d

The first crystal structures of a dimeric, cold-adapted β-D-galactosidase from Paracoccus sp. 32d and its complex with galactose were determined. The atypical arrangement of domains may be one of the factors that are responsible for the creation of a functional dimer of this enzyme.

Accepted 1 August 2016

Determination of crystal structures of proteins of unknown identity using a marathon molecular-replacement procedure: structure of Stenotrophomonas maltophilia phosphate-binding protein

The structure of a serendipitously crystallized protein was determined using a large-scale molecular-replacement protocol, and on the basis of the sequence deduced from the electron-density map the protein was identified as a phosphate-binding protein from S. maltophilia.

Accepted 29 July 2016

EIGER detector: application in macromolecular crystallography

The application of the EIGER hybrid photon-counting pixel detector in macromolecular crystallography is presented. Data-collection strategies exploiting the unique features of EIGER are discussed.

Accepted 27 July 2016

Improved ligand geometries in crystallographic refinement using AFITT in PHENIX

A method for the more accurate refinement of small molecules and ligands in biomolecular structures is provided. Improved ligand geometry is obtained via an all-atom molecular-mechanics force field.

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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