issue contents

ISSN: 2052-2525

November 2020 issue

Early view articles

Journal cover

topical reviews


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The rich solid-state chemistry of olanzapine uncovered during the development of this blockbuster drug has inspired the development and application of new tools and techniques for understanding molecular assembly during crystallization.

research letters



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Serial femtosecond crystallography of adenosine A2A receptor (A2AAR) crystallized in lipidic cubic phase was performed using high X-ray free-electron laser transmission with a high dynamic range detector in a helium atmosphere. The 2.0 Å resolution A2AAR structure model is presented and compared with previous A2AAR structures determined in a vacuum and/or at cryogenic temperatures.

research papers


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X-ray crystallography was used to elucidate the effect of a single-site mutation on the activity of a native metalloenzyme. The subtle structural modifications around the active site of the enzyme were correlated with the retarded catalytic efficiency in terms of the mechanistic steps and their kinetics.

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A modified Fourier shell correlation methodology is described that permits a robust, objective and reproducible assessment of resolution in single-particle cryo-EM, including helical assemblies. The method eliminates the adverse influence of masking the results. The inclusion of statistical error analysis mitigates common problems with resolution overestimation. It is shown that the method is also applicable to local resolution estimation and to resolution assessment of secondary elements such as helices and β-sheets.

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An automated platform for diffraction experiments at room temperature for the study of macromolecular structures and dynamics with important biological significance is reported here. This platform preserves the virgin quality of crystal samples and requires low sample consumption.


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The viral main protease is indispensable for SARS-CoV-2 replication, and detailed knowledge of its structure and function is crucial to guide structure-aided and computational drug-design efforts. X-ray crystallography is used to reveal the oxidation and reactivity of the cysteine residues of the protease, providing insights into the enzyme mechanism and drug design.

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Twenty new Nd–Fe–B crystal structures can be found via the elemental substitution of 5967 host structures of lanthanides–transition metals–light elements collected from the Open Quantum Materials Database. The average atomic coordination number and coordination number of the Fe sites are the most important factors in determining the structure–stability relationship of the new substituted Nd–Fe–B crystal structures.



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The elusive structure of the mineral kaliophilite has been determined by 3D electron diffraction and refined using single-crystal X-ray data. Despite its simple formula, ideally KAlSiO4, the structure of this mineral remained a mystery for over a century as a result of pseudo-symmetry and twinning, which reduce the coherent crystalline domain size to a few hundreds of nanometres.

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Novel approaches for lipid sponge phase crystallization in comparatively large volumes using Hamilton gas-tight glass syringes and plastic pipetting tips are described. The selection of distinct co-crystallization conditions allowed to restore one of the natural ligands displaced by monoolein to its binding site.

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Crystal structure determination of membrane proteins can be challenging. Here, the use of vanadium phasing as an alternative experimental phasing method is described.


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Single-particle imaging using X-ray free-electron lasers requires an intensive X-ray fluence which damages the sample as it is imaged. This paper explores the potential for including theoretical simulations of single-particle electrodynamics into a reconstruction of the electron density imaged using X-ray free-electron lasers. While partial coherence, induced by radiation damage, poses a challenge for phase retrieval, it is demonstrated that additional coherent modes enable suppression of the effect of radiation damage in the reconstructed sample electron density.

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In order to form a solid solution with its prodrug cortisone, hydrocortisone (cortisol) must violate Etter's rule of hydrogen bonding. The preparation of a uniform product with the desired composition, which is hindered under a thermodynamic regime, can be achieved by supercritical assisted spray drying. The new phase enables fine-tuning of the phase's composition as well as a higher dissolution rate for hydrocortisone.


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It is demonstrated that a convolutional neural network denoising algorithm can be used to significantly enhance the signal-to-noise ratio and generate contrast in cryo-EM images. It also provides a quantitative evaluation of the bias introduced by the denoising procedure and its influence on image processing and three-dimensional reconstructions.

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A pixel-based approach for extracting structure factors from X-ray free-electron laser crystal diffraction measurements is presented.
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