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 8 September 2021

Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state

Crystal structures of oxy-deoxy intermediates of a 400 kDa giant hemoglobin reveal the allosteric transition intermediates of the unmodified protein and unrestrained oxygen saturation, which have been missing pieces in the study of the allosteric behavior of hemoglobins over the last half a century.

Accepted 2 September 2021

VirusMED: an atlas of hotspots of viral proteins

VirusMED (Virus Metal binding sites, Epitopes and Drug binding sites) is a rich internet application based on a database of atomic interactions around hotspots in 7041 experimentally determined viral protein structures.

Accepted 18 August 2021

Molecular basis of dimerization of lytic transglycosylase revealed by the crystal structure of MltA from Acinetobacter baumannii

MltA from the human pathogen Acinetobacter baumannii was characterized and its dimeric crystal structure was unveiled, demonstrating the extra-domain-mediated dimerization of MltA for the first time. Based on the current structural and biochemical studies, the working mechanism of MltA with various functionally related proteins on the bacterial outer membrane was modeled.

Accepted 16 August 2021

Cryo-TEM simulations of amorphous radiation-sensitive samples using multislice wave propagation

This work describes cryo-TEM simulations of amorphous radiation-sensitive samples using multislice wave propagation by introducing the `frozen plasmon' method. Combined with a coarse-grained all-atom solvent model accurately models inelastic scattering effects like radiation damage, solvent motion and contrast loss.

Accepted 12 August 2021

Locating hydrogen positions in the autunite mineral metatorbernite [Cu(UO2)2(PO4)2·8H2O]: a combined approach using neutron powder diffraction and computational modelling

A combination of neutron powder diffraction and ab initio random structure searching was used to locate hydrogen positions in the crystal structure of metatorbernite [Cu(UO2)2(PO4)2·8H2O], a common autunite mineral that shows promise for uranium remediation.

Accepted 5 August 2021

Pink-beam serial femtosecond crystallography for accurate structure-factor determination at an X-ray free-electron laser

Large-bandwidth X-ray free-electron laser pulses significantly reduce sample and beam-time quantities required for obtaining accurate structure-factor amplitudes in serial femtosecond crystallography.

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