issue contents

ISSN: 2052-2525

July 2021 issue

Early view articles

Journal cover

research letters


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Non-rotationally averaged 3D structures of fibers can be restored from their rotationally averaged diffraction patterns.

research papers



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The present laboratory diffraction contrast tomography suffers from poor spatial resolution – only grains larger than 40 µm can be reliably imaged. In this work, it is shown how this serious limitation can be lifted and the spatial resolution improved significantly.

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The glycosyltransferase MurG from the human pathogen A. baumannii was characterized and its hexameric crystal structure was unveiled. This is the first homo-oligomeric structure to be described in the MurG family and the Mur family. The homo-oligomerization mechanism of MurG is clarified, thus opening the door for the design of next-generation antibiotics that target MurG.

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Ubiquitous defects in polycrystalline powders and single crystals affect the pathways of polymorphic solid-to-solid phase transitions. Dependent on the density of crystal defects, the phase transition mechanism can be dominated by either the cooperative molecular motion pathway or the nucleation and growth pathway.

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A complete set of new methods have been proposed that can determine lamellar thickness, long period and lateral size of lamellar crystals readily and accurately.

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A series of Hirshfeld atom refinements (HARs) has been performed for an organo-gold(I) compound at different levels of theory. The influences of the relativistic effect, electron correlation and anharmonic thermal motion have been studied based on aspherical charge density models obtained with HAR.

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Decellularized pericardium tissue exposed to solutions of sugars like glucose, galactose and ribose could potentially be a model system for diseases like diabetes and the effects of aging. Scanning X-ray diffraction and scattering reveals the different nano-structural changes of collagen induced by glucose, galactose and ribose.

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The high-resolution neutron structure of triosephosphate isomerase was determined in complex with two inhibitors that mimic intermediate states in the reaction mechanism. This shows clear protonation states of the catalytic residues, which allow a computational investigation of the disputed reaction mechanism.

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The procedure for study of charge density at high pressures and/or high temperatures by the transferrable aspherical atom model (TAAM) is described and discussed. The experimental charge densities were verified and corroborated by periodic DFT computation. This method was tested on a salt of 5,6-di­chloro-2,3-di­cyano­semi­quinone radical anion which comprises two-electron multicentre bonding between the radicals.


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A rapid fixed-target method is described for serial femtosecond crystallography diffraction data collection using in cellulo grown protein crystals directly within living insect cells.
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