CCP4 Cloud for structure determination and project management in macromolecular crystallography

The paper describes CCP4 Cloud, an online system for macromolecular structure determination based on the CCP4 software suite.

ModelCraft: an advanced automated model-building pipeline using Buccaneer

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.

Native glycosylation and binding of the antidepressant paroxetine in a low-resolution crystal structure of human myeloperoxidase

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.

Structural basis for the acetylation mechanism of the Legionella effector VipF

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

Medical contrast agents as promising tools for biomacromolecular SAXS experiments

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.

Time-resolved serial femtosecond crystallography on fatty-acid photode­carboxylase: lessons learned

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.

Hydrogen-bond-driven supramolecular helical assembly of a coumarin-substituted phthalo­nitrile derivative: synthesis and in vitro anticancer activity against colorectal adenocarcinoma

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.

Structural bases for the higher adherence to ACE2 conferred by the SARS-CoV-2 spike Q498Y substitution

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.

Mechanism-based cross-linking probes capture the Escherichia coli ketosynthase FabB in conformationally distinct catalytic states

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

Crystal structure of a novel homodimeric D-allulose 3-epimerase from a Clostridia bacterium

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.