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 21 October 2016

Strategies for carbohydrate model building, refinement and validation

This article addresses many of the typical difficulties a structural biologist may face when dealing with carbohydrates, with an emphasis on problem solving in the resolution range where X-ray crystallography and electron cryo-microscopy are expected to overlap in the next decade.

Accepted 19 October 2016

Ultrahigh-resolution centrosymmetric crystal structure of Z-DNA reveals the massive presence of alternate conformations

The crystal structure of racemic Z-DNA solved at an ultrahigh resolution of 0.78 Å in a centrosymmetric space group shows the massive presence of multiple conformations, not only of the backbone but also at some base pairs. The structure also reveals novel hydration patterns and an unusual double-helix packing pattern.

Accepted 18 October 2016

Molecular symmetry-constrained systematic search approach to structure solution of the coiled-coil SRGAP2 F-BARx domain

The F-BARx domain of SRGAP2 was produced for crystallization by co-expressing it with the carboxy domains of the protein. The F-BARx crystal structure was determined by a molecular symmetry-constrained systematic search, utilizing the conserved biological symmetry of the F-BAR fold, an approach that is shown to be useful in solving other F-BAR structures.

Accepted 18 October 2016

Quadruple space-group ambiguity owing to rotational and translational noncrystallographic symmetry in human liver fructose-1,6-bis­phosphatase

The crystal structure of the liver isoform of human fructose-1,6-bisphosphatase in the active R-state conformation was determined by molecular replacement using data from a crystal with noncrystallographic rotational symmetry and pseudo-translation. Owing to an almost perfect placement of noncrystallographic symmetry elements, quadruple space-group ambiguity within the same Laue symmetry arises, including two enantiogenic pairs. The origins of space-group ambiguity, the assignment of the correct space group, refinement and model properties are discussed.

Accepted 13 October 2016

Combining X-ray and neutron crystallography with spectroscopy

The use of neutron crystallography and in situ spectroscopy to study enzyme mechanism is discussed.

Accepted 12 October 2016

Twilight reloaded: the peptide experience

The potential causes of severe misinterpretation of peptide density in a significant number of protein-peptide complex structures are analyzed, together with suggestions for good practice and specific education aimed to minimize over-interpretation and mistakes in protein-peptide complex structure models.

Accepted 12 October 2016

On the interpretation of reflectivity data from lipid bilayers in terms of molecular-dynamics models

A method is presented for producing continuous scattering length density profiles from simulated molecular-dynamics structures of biomembranes for the analysis of reflectometry data from lipid layers.

Accepted 7 October 2016

Cures vs Profits. Successes in Translational Research. By James Lyons-Weiler. World Scientific, 2016. Softback. Pp. 360. Price GBP 18.00. ISBN 978-981-4730-14-3

Accepted 7 October 2016

Structure of the cyanobactin oxidase ThcOx from Cyanothece sp. PCC 7425, the first structure to be solved at Diamond Light Source beamline I23 by means of S-SAD

The first crystal structure of ThcOx, a cyanobactin oxidase, has been determined to 2.65 Å resolution using S-SAD phasing. This is the first structure reported from the purpose-designed long-wavelength beamline I23 at Diamond Light Source.

Accepted 3 October 2016

Perdeuteration, crystallization, data collection and comparison of five neutron diffraction data sets of complexes of human galectin-3C

Perdeuteration, purification and the growth of large crystals of the carbohydrate-recognition domain of galectin-3C are described. Five neutron diffraction data sets have been collected at four neutron sources; these are compared and two are merged.

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 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.

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