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 15 November 2019

How far are we from the automatic crystal structure solution via molecular-replacement techniques?

Abstract An automatic pipeline based on molecular replacement phases is described for the automatic crystal structure solution of proteins and DNA-RNA molecules.

Accepted 8 November 2019

Including crystallographic symmetry in quantum-based refinement: Q|R#2

Accepted 8 November 2019

Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix

The full Amber force field has been integrated into Phenix as an alternative refinement target. With a slight loss in speed, it achieves improved stereochemistry, fewer steric clashes and better hydrogen bonds.

Accepted 7 November 2019

Structural basis for the diversity of the mechanism of nucleotide hydrolysis by the aminoglycoside-2′′-phosphotransferases

The structural architecture of the ternary GDP–kanamycin–APH(2′′)-IIIa complex reveals no regulation of GTP hydrolysis.

Accepted 7 November 2019

Structural insights into the role of N-terminus in the activation and function of extracellular serine protease from Staphylococcus epidermidis

Extracellular serine protease (Esp) is a glutamyl endopeptidase from S. epidermidis that plays a key role in inhibiting the growth and formation of S. aureus biofilm. This manuscript presents crystal structures of the Esp zymogen and its N-terminus locked variants, and details the role of its unusually long N-terminus in the activation and function of Esp.

Accepted 6 November 2019

Using Phaser and ensembles to improve the performance of SIMBAD

Improvements to the sensitivity of the search for suitable molecular-replacement search models in SIMBAD through the use of Phaser and an ensemble-based model database are reported.

Accepted 4 November 2019

Comparison of automated crystallographic model-building pipelines

A comparison of four protein model-building pipelines (ARP/wARP, Buccaneer, Phenix AutoBuild and SHELXE) was performed using data sets from 202 experimentally phased cases, both with the data as observed and truncated to simulate lower resolutions.

Accepted 4 November 2019

Structure and mechanism of piperideine-6-carboxylate de­hydrogenase from Streptomyces clavuligerus

High-resolution crystal structures of piperideine-6-carboxylate dehydrogenase from S. clavuligerus in its apo form and in complexes with the cofactor NAD+, the product α-aminoadipic acid and the substrate analogue picolinic acid are described. The data presented provide insights into ligand binding and catalysis.

Accepted 21 October 2019

Shake-it-off: a simple ultrasonic cryo-EM specimen-preparation device

A method is presented for high-speed low-volume cryo-EM specimen preparation with a device constructed from readily available components.

Accepted 4 October 2019

Crystal structures of the GH6 Orpinomyces sp. Y102 CelC7 enzyme with exo and endo activity and its complex with cellobiose

Crystal structures and the enzymatic properties of the GH6 Orpinomyces sp. Y102 CelC7 enzyme suggest that this enzyme may perform enzymatic hydrolysis in the same way as cellobiohydrolases and endoglucanases.

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