Structural heterogeneity of the Rieske iron–sulfur protein in a yeast complex III₂

Cryo-EM has been used to analyze the positions of the hydrophilic domain of the Rieske iron–sulfur protein in a yeast complex III₂ under various redox and substrate/inhibitor conditions.

Towards automating single-particle cryo-EM data acquisition

Target selection for single-particle cryo-EM data acquisition sessions is mostly done manually by human operators, which is time consuming and leads to the inefficient use of instruments. The software toolbox Ptolemy [Kim et al. (2023). IUCrJ, 10, 90–102] provides solutions for automated target selection for cryo-EM imaging.

CSD Communications of the Cambridge Structural Database

CSD Communications have opened up a new pathway for sharing crystallographic data that are unlikely to be published in a scientific article, contributing to both the breadth and the depth of the CSD. This review discusses the benefits, challenges, mechanism and trends in these structures.

Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography

A molecular-dynamics-based pipeline has been designed and implemented to emulate the entire process of collecting diffraction photographs and calculating crystallographic structures of proteins from them. The developed methodology should find a range of applications, such as optimizing refinement protocols to solve crystal structures and extracting dynamics information from diffraction data or diffuse scattering.

Analysis of the conformational heterogeneity of the Rieske iron–sulfur protein in complex III₂ by cryo-EM

Cryo-EM structures of complex III₂ under a range of redox conditions with or without exogenous substrates provide evidence for redox- and substrate-dependent interaction of the Rieske iron–sulfur protein with quinone in the Q_o site and the cytochrome b and cytochrome c₁ subunits.

Unusual shape-preserved pathway of a core-shell phase transition triggered by orientational disorder

Orientational disorder defects present in the crystal structure of uric acid dihydrate trigger a solid-state dehydration phase transition inside the crystal prior to the competitive transformation mediated by solvent, forming an unconventional core-shell structure.

The effect of polymorphism on polymer properties: crystal structure, stability and polymerization of the short-chain bio-based nylon 52 monomer 1,5-pentanedi­amine oxalate

The structure–property relationship between the 1,5-pentanedi­amine oxalate anhydrate and dihydrate has been analyzed and established. The influence of the polymorphism of the monomer and the polymerization methods on the properties of the polymer was also investigated.

Novel multi-component crystals of berberine with improved pharmaceutical properties

Simultaneous improvements in stability and solubility of six novel multi-component solid forms synthesized via the reactive crystallization of 8-hydroxy-7,8-dihydroberberine with a number of pharmaceutical acids were observed in comparison with the commercial form of berberine. The factors affecting solubility were determined to be cumulative contributions of the affinity of the counter-ion to the solvent, the packing index, intermolecular interactions, the molar ratio of drug to counter-ion in the product and the common ion effect.

Fully automated multi-grid cryoEM screening using Smart Leginon

Smart Leginon leverages new machine-learning algorithms together with new microscope and image-handling algorithms to enable unattended, multi-grid cryoEM screening. Smart Leginon Autoscreen reduces microscope operator time from ∼6 h to <10 min for a typical session and recovers substantial idle microscope time outside of normal working hours.

Learning to automate cryo-electron microscopy data collection with Ptolemy

Ptolemy uses deep learning and computer vision to automate multi-scale targeting in cryoEM data collection. It accurately finds and ranks targets of interest (`squares' and `holes') at successive magnification levels and generalizes across samples and microscopes.

Towards pump–probe single-crystal XFEL refinements for small-unit-cell systems

Using K₄[Pt₂(P₂O₅H₂)₄]·2H₂O as a test case, we present newly developed serial femtosecond crystallography data reduction software for small-unit-cell systems featuring sparse indexing, seed-skewness integration, an overlap-based combined Ewald sphere width and partiality correction, and a sophisticated post-refinement and merging procedure.

Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations

Fine-sliced cRED data allows dynamical electron scattering to be investigated with high precision. Experimental and simulated data are compared for single-crystal silicon, showing the importance of accurate crystal orientation and many other corrections for obtaining good measurement statistics.

True mol­ecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications

The true mol­ecular conformation and the crystal structure of three remarkable polycyclic aromatic hydro­carbons were determined ab initio by 3D electron diffraction, which allowed for direct ab initio structure solution and the unbiased determination of the inter­nal mol­ecular conformation. Detailed synthetic routes and spectroscopic analyses are also discussed.