issue contents

Journal logoSTRUCTURAL
ISSN: 2059-7983

September 2022 issue

Highlighted illustration

Cover illustration: Lessons learned during a time-resolved serial femtosecond crystallography study on fatty acid photodecarboxylase [Hadjidemetriou et al. (2022), Acta Cryst. D78, 1131–1142]. Decarboxylation of the fatty acid substrate and reorientation of the produced hydrocarbon molecule are evident in Fourier difference (green/red) and extrapolated electron-density maps (blue) 900 ps after reaction initiation.


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ModelCraft is a new model-building pipeline which improves on previous Buccaneer pipelines by the addition of new steps that make it more likely to build a complete protein model, especially when starting from a poor molecular-replacement solution.

feature articles

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Myeloperoxidase, prepared from human neutrophil granulocytes, was crystallized in complex with the serotonin-transporter inhibitor paroxetine in crystals containing eight monomers in the asymmetric unit. Each protomer shows up to five asparagine-linked glycan structures. The strategies used and the difficulties encountered in the building and refinement of glycosylation for their improved presentation in the PDB are explained.

research papers

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The core Legionella effector VipF possesses dual GNAT-like domains, one of which is catalytically active, while the other is required for substrate binding.

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Lanthanide-based complexes are presented as a promising class of molecules for efficient SAXS contrast-variation experiments. Their interactions and contrast properties are analyzed for an oligomeric protein and a protein–RNA complex.

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The crystallographic difficulties encountered in the data processing of recently published time-resolved serial femtosecond crystallography data are described. The origin of these issues is explained together with how they were circumvented or dealt with. The previously published crystallographic analyses are extended by the application of extrapolation methods to determine the structures of intermediate states.

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Hydrogen-bond-driven supramolecular helical assemblies of coumarin and its phthalonitrile derivative have been synthesized and their in vitro anticancer properties against colorectal adenocarcinoma have been tested.

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The structural bases underpinning the higher affinity for the human receptor ACE2 conferred by a naturally occurring mutation (Q498Y) in the SARS-CoV-2 spike receptor-binding domain are described.

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Crystal structures of a cross-linked ketosynthase–acyl carrier protein complex elucidate the chain-length preference and substrate-processing mechanism of E. coli FabB.

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The crystal structure of a novel homodimeric D-allulose 3-epimerase provides detailed information for better understanding of its structure–function relationship and might offer a theoretical basis for industrial applications and molecular modifications.
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