We present CryoLike, a user-friendly Python workflow for calculating the image-to-structure likelihood in cryo-electron microscopy.

A surface-entropy reduction approach for human Polo-like kinase 1 (PLK1) enabled a reproducible and robust crystallization system for this cancer drug target. Co-crystal structures with representatives of three different small-molecule inhibitor classes were elucidated. For two of them, co-crystal structures with PLK1 were also determined via a previously published crystallization approach using a designed ankyrin-repeat protein (DARPin), and the two approaches are compared.

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The effect of radiation damage in MicroED has been studied. By only including data collected at low accumulated electron dose during data processing, the effects of radiation damage can be reduced.

Bacteriophage ΦKZ is a massive bacterial virus with potential as a therapy for Pseudomonas aeruginosa, which forms a bacteriophage nucleus in infected cells to exclude the host immune system, and transcribes its genes with its own, non-canonical multi-subunit RNA polymerase. The structure of this polymerase in the process of binding an analogue of its cognate promoter is resolved, revealing an unanticipated method of promoter consensus recognition involving the β-like, rather than the σ-factor-like subunit.

This study presents the crystal structure of human rhinovirus (hRV)-B14 3C protease bound to AG7404, a broad-spectrum antiviral inhibitor, at a resolution of 2.11 Å. Antiviral assays and in silico studies provide structural insights into AG7404's efficacy and binding mechanism against hRV-B14, hRV-A16 and hRV-A21 3C proteases.

X-ray crystal structures of glycosyltransferase C from the Limosilactobacillus reuteri 100-23 (LrGtfC100-23) accessory secretion system were determined in its apo form and in complexes with UDP and with UDP-N-acetylglucosamine, which revealed candidate residues involved in strain-specific recognition of UDP-sugars. Site-directed mutagenesis of these residues led to a switch of the UDP-sugar binding specificities of LrGtfC100-23 and the highly homologous LrGtfC from L. reuteri ATCC 53608.

Cryo-EM single-particle analysis has revolutionized structural biology by allowing high-resolution analysis of large molecular assemblies that are not amenable to crystallography or NMR. Combination of this technology with innovative sample-preparation protocols further expands the range of potential targets.

The crystal structure of NAD+-dependent methanol dehydrogenase 1 from B. methanolicus MGA3 was determined at 3.0 Å resolution, revealing a decameric assembly, a Rossmann-fold coenzyme-binding site and Mn2+-dependent catalytic activity.

Two crystallographic fragment screening campaigns against SARS-CoV-2 nonstructural protein 1 resulted in the identification of 21 new hits.

Calculating and plotting FSC curves on a uniform scale in inverse cubic resolution (Å−3) has several useful features.

The results of the Foldit citizen science puzzles for crystallographic models and their integration into the PDB-REDO databank are discussed.

We have studied the copper sites in three cryogenic electron-microscopy structures of particulate methane monooxygenase with quantum refinement. We show that the CuA, CuC and CuD sites are correctly modelled and that the CuB site is mononuclear in all structures, whereas we find no support for copper in the suggested trinuclear active site or two sites in the so-called copper sponge in PDB entry 7ev9.