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 23 May 2019

Cryo-EM structure of the N. crassa respiratory complex IV

The cryo-EM structure of the Neurospora crassa respiratory complex IV was determined to 5.5 Å resolution and is compared to related structures from S. cerevisiae and B. taurus.

Accepted 20 May 2019

Energetics of Interactions in the Solid State on the Example of 2-Hydroxo-8-X-Quinoline Derivatives (X = Cl, Br, I, S-Ph): Comparison of Hirshfeld Atom, X-ray Wavefunction and Multipole Refinements

Performance of two methods of high-resolution X-ray data refinement, multipole refinement (MM) and Hirshfeld atom refinement (HAR) together with X-ray wavefunction refinement (XWR), is compared, using the data sets collected for the crystals of four quinoline derivatives containing Cl, Br and I atoms and the -S-Ph group. Analysis of the positions and ADPs of hydrogen atoms, evaluation of the reconstructed electron density, as well as energetic investigations are performed. Both methods had similar performance in the energetic aspect of the study, however, in terms of electron density reconstruction or hydrogen positions and thermal motion refinement, XWR usually had slight (for better quality data sets) or considerable (for poor quality data sets) advantage over MM. Moreover, the presented 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 to 40 GPa is comprehensively discussed and reviewed.

Accepted 14 May 2019

Radiation damage in small molecule crystallography: fact not fiction

Radiation damage to small molecule compounds during synchrotron diffraction data collection under a range of conditions is reported, characterized and analysed.

Accepted 2 May 2019

Specific radiation damage is a lesser concern at room temperature

Both global and specific radiation damage have been investigated for three different proteins at cryogenic and room temperature. The large decoupling between global and specific radiation damage at cryogenic temperature appears to be practically abolished at room temperature, which has positive implications for time-resolved protein crystallography.

Accepted 29 April 2019

Conservation of the structure and function of bacterial tryptophan synthases

The tryptophan synthases from three human pathogens show remarkable structural conservation, but at the same time display local differences in both their catalytic and allosteric sites that may be responsible for the observed differences in catalysis and inhibitor binding. This functional dissimilarity may be exploited in the design of species-specific enzyme inhibitors.

Accepted 29 April 2019

Medical contrast media as possible tools for SAXS contrast variation

Using medical contrast media as possible tools to probe the internal structure of soft-matter and biological systems by small-angle X-ray scattering solvent contrast variation.

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, 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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