September 2016 issue
Acta Cryst. (2016). D72, 986-996
The first interpretable X-ray scattering data concerning lateral (radial) packing of bone collagen molecules is presented, which indicates that bone contains spatially discrete collagen microfibrils. A spatially discrete microfibril model supports structure–function-based explanations for internal fibril mineralization and for the unique pattern of collagen post-translational modifications in mineralized tissues.
Acta Cryst. (2016). D72, 997-1005
Crystal structures of the metallochaperone CopM from Synechocystis sp. PCC 6803 have been solved at 1.45–2.5 Å resolution, including apo, Cu+-bound, Ag+-bound and Cu2+-bound forms. A previously functionally unknown domain was found to contain a conserved copper/silver-binding motif.
Acta Cryst. (2016). D72, 1006-1016
Re-evaluation of low-resolution crystal structures via interactive molecular-dynamics flexible fitting (iMDFF): a case study in complement C4
An interactive molecular-dynamics environment allows significantly improved results when rebuilding macromolecular structures into low-resolution maps. Corrections are presented to three existing structures of complement C4 in distinct functional states, all with MolProbity scores of <2 despite having resolutions lower than 3.5 Å.
PDB references: complement C4, 5jpn; complex of complement C4 and MASP-2, 5jpm; complement C4b, 5jtw
Acta Cryst. (2016). D72, 1017-1025
Crystal structure of human interferon-γ receptor 2 reveals the structural basis for receptor specificity
The structure of the extracellular portion of interferon-γ receptor 2, a member of the class II cytokine receptors, has been solved. Bioinformatic analysis revealed independent evolutionary behaviour of both receptor domains and identified a putative binding site for interferon-γ.
PDB reference: interferon-γ receptor 2, 5eh1
Acta Cryst. (2016). D72, 1026-1035
A genetic algorithm is described and used to select which sub-data sets from a larger pool can be merged into a high-quality data set.
Acta Cryst. (2016). D72, 1036-1048
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.
Acta Cryst. (2016). D72, 1049-1061
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.
PDB references: β-D-galactosidase, 5euv; complex with galactose, 5ldr
Acta Cryst. (2016). D72, 1062-1072
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.
addenda and errata
Acta Cryst. (2016). D72, 1073-1075
From deep TLS validation to ensembles of atomic models built from elemental motions. Addenda and corrigendum
Some key parts of the algorithm for interpretation of TLS matrices in terms of elemental atomic motions and corresponding ensembles of atomic models described in the article by Urzhumtsev et al. [(2015) Acta Cryst. D71, 1668–1683] are clarified and developed, and a reference on a wrong model is corrected.
Acta Cryst. (2016). D72, 1076-1080