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 16 September 2020

Room-temperature X-ray crystallography reveals oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: insights for enzyme mechanism and drug design

The viral main protease is indispensable for SARS-CoV-2 replication, and detailed knowledge of its structure and function is crucial to guide structure-aided and computational drug-design efforts. X-ray crystallography is used to reveal the oxidation and reactivity of the protease cysteine residues, providing insights into the enzyme mechanism and for drug design.

Accepted 7 September 2020

Experimental phasing with vanadium and application to nucleotide-binding membrane proteins

Abstract Crystal structure determination of membrane proteins can be challenging. Here, we describe the use of vanadium phasing as an alternative experimental phasing method.

Accepted 4 September 2020

The structure of kaliophilite KAlSiO4, a long-lasting crystallographic problem

The elusive structure of the mineral kaliophilite was determined by 3D electron diffraction and refined by single-crystal X-ray data. Despite its simple formula, ideally KAlSiO4, the structure of this mineral remained a mystery for over a century as a result of pseudo-symmetry and twinning, which reduces the coherent crystalline domain size to a few hundreds of nanometres.

Accepted 2 September 2020

Novel approaches for lipid sponge phase crystallization of Rhodobacter sphaeroides photosynthetic reaction center

Novel approaches for lipid sponge phase crystallization in comparatively large volumes using Hamilton gas tight glass syringes and plastic pipetting tips are described. The selection of distinct co-crystallization conditions allowed to restore in its binding site one of the natural ligands displaced by monoolein.

Accepted 25 August 2020

Mono­thiol and di­thiol glutaredoxin-1 from Clostridium oremlandii: identification of domain-swapped structures by NMR, X-ray crystallography and HDX mass spectrometry

Structures of monothiol and dithiol glutaredoxin-1 from C. oremlandii are reported. Monothiol glutaredoxin-1 formed domain-swapped structures, one of which was in a hetero-oligomer complex.

Accepted 21 July 2020

Explainable machine learning for materials discovery: predicting the potentially formable Nd–Fe–B crystal structures and extracting the structure–stability relationship

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