issue contents

ISSN: 2052-2525

September 2019 issue

Early view articles

Journal cover

topical reviews


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This is a perspective overview of the opportunities and challenges encountered when working at the interface of chemical (CX) and macromolecular crystallography (MX) as a result of differences in file formats and nomenclature between these sister disciplines. It utilizes the two premier databases in crystallography, the Cambridge Structural Database and Protein Data Bank in the research and development of pharmaceutical and medical imaging agents, the latter being of specific interest to the authors. The interdisciplinary obstacles between CX and MX, where data should be FAIR, i.e. findable, accessible and interoperable and reusable, are specified.

research letters


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How to optimize experimental setups to make BioXPCS measurements feasible at new generation synchrotron sources.

research papers


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

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The structure of a common virulence factor expressed on the surface of diarrhea-causing bacteria, CFA/I pili, has been determined at 4.3 Å resolution. The role of Pro13 in stabilizing the pilus structure has been investigated using force-measuring optical tweezers on wild-type and point-mutated pili.

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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.

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Ultralow-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.

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An Ni–Cu–Co–Mn–In microwire that simultaneously exhibits a magnetic field-induced first-order magnetostructural transition (between the monoclinic six-layered modulated martensite and the cubic austenite) and huge tensile superelasticity has been developed. The huge tensile superelasticity is in agreement with theoretical calculations based on the crystal structure and lattice correspondence of austenite and martensite and the crystallographic orientation of the grains.

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

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Two methods of high-resolution X-ray data refinement, multipole refinement and Hirshfeld atom refinement together with X-ray wavefunction refinement 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 the correct interpretation of the results, which is shown using the example of anharmonic thermal motion refinement.

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The first joint refinement against X-ray and polarized neutron diffraction data performed to simultaneously model the charge and spin density of the perovskite YTiO3 in its ferromagnetic state is presented. The resulting model confirms the orbital ordering at low temperature.

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A three part paper on charge density analysis of actinide containing compounds is presented that covers experimental protocols, augmented multipole model building and a comparison of topological analysis of experimental and theoretical electron densities.

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The crystallographic features associated with the martensitic transformation from austenite to seven-layered modulated (7M) martensite in Ni–Mn–Ga ferromagnetic shape-memory alloys have been investigated through electron backscatter diffraction (EBSD) measurements.

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MicroED data can be collected with the fastest and most sensitive cameras that are typically reserved for single-particle electron microscopy.


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Stressosome assembly mediated by the STAS domain was analyzed based on the crystal structure of RsbS and the cryo-EM structure of the RsbS–RsbRA complex.

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The anti-apoptotic multidomain protein XIAP is shown to be a compact dimer in solution as determined by an integrative approach combining NMR, SAXS, EPR and molecular modelling.
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