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 12 June 2019

X-ray photon correlation spectroscopy of protein dynamics at nearly diffraction limited storage rings

How to optimize the SNR in XPCS experiments on radiation sensitive samples.

Accepted 12 June 2019

Catalytically important damage-free structures of a copper nitrite reductase obtained by femtosecond X-ray laser and room-temperature neutron crystallography

Damage-free structures of the resting state of one of the most well studied CuNiRs were obtained independently by X-ray free-electron laser (XFEL) and neutron crystallography, representing the first direct comparison of neutron and XFEL structural data for any protein. In addition, damage-free structures of the reduced and nitrite-bound forms have been obtained to high resolutions using cryogenically maintained crystals with XFEL crystallography.

Accepted 6 June 2019

Ligand pathways in neuroglobin revealed by low-temperature photodissociation and docking experiments

Ultra low temperature X-ray crystallography, in crystallo microspectroscopy and X-ray absorption spectroscopy were used to study the carbon monoxide photodissociation intermediate in neuroglobin. Moreover, X-ray crystallography under high O2 pressure allowed the identification of a novel storage site for di­oxy­gen in hexacoordinate ferric neuroglobin.

Accepted 4 June 2019

A comparative anatomy of protein crystals: lessons from the automatic processing of 56 000 samples

The automatic processing of over 56,000 crystals by the autonomous ESRF beamline MASSIF-1 has provided a data set of crystal characteristics and properties that allows many theoretical proposals and assumptions to be evaluated experimentally.

Accepted 28 May 2019

Symmetry-mode analysis for intuitive observation of structure–property relationships in the lead-free antiferroelectric (1−x)AgNbO3xLiTaO3

Symmetry-mode analysis has been used to construct the direct linkage between structure and properties for (anti)ferroelectric materials.

Accepted 27 May 2019

Structures of three ependymin-related proteins suggest their function as a hydrophobic molecule binder

Ependymin-related proteins fold into a dimer using a subunit formed by stacking antiparallel β-sheets and contain a hydrophobic pocket that is found in the similar folds of bacterial VioE and LolA/LolB. As in VioE and LolA/LolB, this hydrophobic pocket may be used to bind hydrophobic molecules.

Accepted 27 May 2019

Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination

Serial rotation electron diffraction enables fully automated screening and data acquisition on submicron-sized crystals using the continuous rotation method via combined image processing and control of the TEM hardware. A data processing pipeline revolving around hierarchical cluster analysis deals with the large multi-crystal data set for phase analysis and structure determination.

Accepted 23 May 2019

Cryo-EM structure of Neurospora crassa respiratory complex IV

The cryo-EM structure of N. crassa respiratory complex IV was determined to 5.5 Å resolution and is compared with related structures from Saccharomyces cerevisiae and Bos taurus.

Accepted 21 May 2019

On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies

Direct protein crystallization on fixed-target sample holders allows highly efficient serial crystallography experiments and ligand-binding studies.

Accepted 20 May 2019

Energetics of interactions in the solid state of 2-hydroxo-8-X-quinoline derivatives (X = Cl, Br, I, S-Ph): a comparison of hirshfeld atom, X-ray wavefunction and multipole refinements

The performances of two methods of high-resolution X-ray data refinement, multipole refinement (MM) and Hirshfeld atom refinement together with X-ray wavefunction refinement (XWR), are compared using data sets collected for the crystals of four quinoline derivatives containing Cl, Br and I atoms and the -S-Ph group. This study highlights the importance of including the full set of reflections in the refinement to facilitate correct interpretation of the results, which is shown using the example of anharmonic thermal motion refinement.

Accepted 15 May 2019

X-ray magnetic diffraction under high pressure

Resonant and non-resonant X-ray magnetic diffraction under high pressure (above 40 GPa) is comprehensively discussed and reviewed.

Accepted 12 May 2019

Structural changes during water-mediated amorphization of semiconducting two-dimensional thio­stannates

The amorphization of semiconducting two-dimensional thio­stannates was studied using X-ray total scattering and pair distribution function (PDF) analysis. The local structure and light absorption properties are retained, while the amorphization is associated with disorder of the thio­stannate nanosheet stacking.

Accepted 12 April 2019

Supramolecular synthon hierarchy in sulfonamide cocrystals with syn-amides and N-oxides

Crystal engineering of the sulfonamide group with competing coformer molecules (lactam, syn-amide and N-oxide) using MEP calculations suggests that the SO2NH2 group will bond to the lactam and syn-amide preferentially compared with N-oxide and carb­oxy­lic acid, but complexation studies showed superior bonding with N-oxide. These results provide a ranking of hydrogen-bonding synthons for crystal engineering with the sulfonamide group.

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