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 October 2020

Structural variability of CG-rich DNA 18-mers accommodating double T–T mismatches

Two investigated DNA 18-mers indicate dynamic equilibrium of conformations in solution and crystallize as duplexes with two consecutive T-T mismatches. Neither these mismatched nucleotides nor the other found in PDB exhibit unique structural features compared to Watson-Crick paired ones.

Accepted 15 October 2020

Crystallographic binding studies of rat peroxisomal multifunctional enzyme type 1 with 3-keto­decanoyl-CoA: capturing active and inactive states of its hydratase and de­hydrogenase catalytic sites

The 1.7 Å resolution crystal structure of peroxisomal multifunctional enzyme type 1 (MFE1) shows a conformation in which both catalytic sites are noncompetent. The analysis of the structures of the complexes with 3-ketodecanoyl-CoA suggests how the conformational flexibility of MFE1 could be important for its function.

Accepted 14 October 2020

Homogeneously N-glycosylated proteins derived from the GlycoDelete HEK293S cell line enable diffraction-quality crystallogenesis

Structural studies on glycoproteins are often complicated by glycan complexity. Here, it is shown that the GlycoDelete HEK cell line enginered to produce glycan stumps produces homogeneous glycoproteins that are ideal for crystallogenesis and other structural studies.

Accepted 14 October 2020

Low-resolution structures of modular nanotransporters shed light on their functional activity

Artificial multifunctional polypeptide constructs (modular nanotransporters, MNTs) have great potential in the treatment of various diseases, particularly cancer. In this study, a 3D low-resolution structure of an MNT in solution was obtained by atomic force microscopy, transmission electron microscopy and small-angle X-ray scattering coupled to size-exclusion chromatography methods.

Accepted 13 October 2020

The copper(II)-binding tripeptide GHK, a valuable crystallization and phasing tag for macromolecular crystallography

A novel three-residue tag containing the residues GHK that can be used to promote crystallization and in SAD phasing experiments using its tightly bound copper ion.

Accepted 12 October 2020

Development and assessment of CootVR, a virtual reality computer program for model building

Virtual reality-specific tools for model building are possible, and can provide an order-of-magnitude speedup over mouse-and-keyboard tools in certain situations.

Accepted 8 October 2020

Arginine off-kilter: guanidinium is not as planar as restraints denote

The geometry of arginine shows more complexity than is accommodated by the standard restraints.

Accepted 8 October 2020

Influence of the presence of the heme cofactor on the JK-loop structure in indole­amine 2,3-dioxygenase 1

This article provides an in-depth analysis of structural aspects of the heme-bound structure of indoleamine 2,3-dioxygenase 1 with a complete refined JK-loop (the overall crystal structure, the quality of the structure, the dimerization interfaces and an analysis of the JK-loop conformation) followed by a molecular-dynamics study of the influence of heme occupation on the conformation of the JK-loop.

Accepted 7 October 2020

The crystal structure of AjiA1 reveals a novel structural motion mechanism in the adenylate-forming enzyme family

AjiA1 is an adenylate-forming enzyme (AFE) family member that catalyzes the condensation of two molecules of 3-hydroxyanthranilic acid using ATP as a co-substrate. The structure of AjiA1 in its apo form was solved and revealed key conformational changes, including an unusual loop swapping, suggesting that it should be classified into a new AFE subgroup.

Accepted 29 September 2020

Shift-field refinement of macromolecular atomic models

Shift-field refinement is an approach to the refinement of a model against a set of structure-factor observations which is not tied to an underlying atomic parameterization. The performance of the method is evaluated for the refinement of positional parameters over a set of 452 molecular-replacement problems.

Accepted 29 September 2020

Real-space quantum-based refinement for cryo-EM: Q|R#3

The implementation of quantum-based real-space refinement in qr.refine is described.

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