forthcoming articles

The following articles are a selection of those recently accepted for publication in IUCrJ.

See also Forthcoming articles in all IUCr journals.

Accepted 9 January 2019

Local atomic structure of thin and ultrathin films via rapid high-energy X-ray total scattering in grazing incidence

The short and long range order of thin films with thickness down to 3 nm was studied by applying PDF analysis on data collected by surface high-energy X-ray diffraction at a time resolution in the scale of seconds.

Accepted 8 January 2019

Calixarene-mediated assembly of a small antifungal protein

PAF, a small cationic antifungal protein has been co-crystallized with a series of anionic calixarenes to reveal novel interaction modes. The largest ligand, sulfonato-calix[8]arene, yielded a PAF dimer in both the solid-state and the solution-state.

Accepted 6 January 2019

A three-domain copper-nitrite reductase with a unique sensing loop

TsNirK is the first three-copper three-domain nitrite reductase harbouring Gln-coordinated Type 1 copper centres. All the structural properties of TsNirK point to an enzyme that, despite having several of the essential catalytic features present in other NirKs, shows two distinctive and unique characteristics: firstly, the putative T1CuC → T1CuN → T2Cu electron-transfer pathway along the same subunit; and secondly, more importantly, is the presence of the SerCAT residue at the enzyme substrate sensing loop, which opens a new paradigm in this widely studied family of enzymes.

Accepted 4 January 2019

Towards understanding π-stacking interactions between non-aromatic rings

The first systematic study is presented of π interactions between non-aromatic rings, based on the authors' own results from an experimental X-ray charge-density analysis assisted by quantum chemical calculations. The study includes quinoid rings, planar organic radicals and metal chelates. The stacking observed covers a wide range of interactions and energies, ranging from weak dispersion to unlocalized two-electron multicentric covalent bonding (`pancake bonding').

Accepted 28 December 2018

Examination of well ordered nanonetwork materials by real- and reciprocal-space imaging

The development of well ordered nanonetwork materials from basic building blocks to the bulk phase is examined by simplifying the scattering from the form factor of a sphere convoluted with the nodes of the structure factor, providing a simple methodology for studying the formation of well ordered nanonetwork materials.

Accepted 24 December 2018

A cytosine modification mechanism revealed by the structure of a ternary complex of deoxycytidylate hydroxymethylase from bacteriophage T4 with its cofactor and substrate

The structure of dCMP hydroxymethylase from bacteriophage T4 in complex with the substrate dCMP and cofactor THF was determined at 1.9 Å resolution, providing the first view of the ternary complex of a pyrimidine hydroxymethylase.

Accepted 12 December 2018

Homochiral and racemic MicroED structures of a peptide repeat from the ice-nucleation protein InaZ

The atomic asymmetry, left- or right-handedness, that is present in macromolecules and that was first described by Pasteur in his experiments with tartaric acid is evident even in complex molecular assemblies such as amyloid fibrils. Here, using the cryo-EM method MicroED, it is shown that a segment from the ice-nucleation protein InaZ assembles into homochiral and racemic water-binding amyloid protofibrils.

Accepted 12 December 2018

Site preference and tetragonal distortion in palladium-rich Heusler alloys

Two kinds of competition between different Heusler structure types are explored. The first is the competition between XA and L21 structures based on the cubic system of full-Heusler alloys of Pd2YZ and the second is the competitive mechanism between the L21 cubic system and its L10 tetragonal system.

Accepted 30 November 2018

Origin of chromic effects and crystal-to-crystal phase transition in the polymorphs of tyraminium violurate

A new approach to understanding the chromic properties of crystals was tested on (pseudo)polymorphs of tyraminium violurate with large solvatochromic and crystallochromic effects, extreme birefringence, and crystal-to-crystal phase transition.

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