issue contents

ISSN: 2052-2525

November 2020 issue

Early view articles

Journal cover

research letters

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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