Modelling of radiation damage and beam-induced heating at extremely high flux macromolecular crystallography beamlines is presented.

Differential scanning fluorimetry (DSF) assesses protein thermal stability in solution using a standard real-time PCR instrument. Optimizing the protein buffer composition and crystallization conditions through DSF can significantly enhance crystal quality.

An automated, low-volume microbatch-under-oil crystallization approach is described that rapidly maps phase diagram boundaries. This approach rationalizes the production of microcrystal suspensions for serial crystallography by explicitly distinguishing metastable from nucleation zones, thereby replacing empirical trial and error with a quantitative guide to sample optimization.

Commensurately and incommensurately modulated phases of chlorpropamide have been obtained for the first time on hydro­static compression of its δ polymorph.

Stereochemical analysis based on the principle of structure correlations has been carried out to identify the primary nucleophile residue in each of the three classes of l-asparaginases and in a group of classless enzymes, helping to confirm their classification.

A user-friendly interface has been developed for XDS, enabling efficient real-time and batch processing of 3D ED data to accelerate structure determination.

Phase transitions in metastable rutile-related V0.92O2 were studied with single-crystal X-ray diffraction and measurements of electronic transport properties at extreme conditions. The high-tem­per­a­ture incommensurate phase was found to be insulating.

A pipeline with a graphical user interface for real-time and offline 3D ED/microED data processing by XDS was developed. The pipeline aims to improve efficiency, minimize redundant data processing work and provide users with real-time feedback during data collection.

The crystal structure and thermal expansion behaviour of di­acet­y­lene were determined via diffraction methods and supplemented by spectroscopic techniques. The similarities to the structure of acetylene and implications for Titan in situ exploration are discussed.

A generalized diffraction model is presented for anisotropic nanomaterials with fibre symmetry, enabling the extraction of 3D orientation, strain and angular dispersion from wide-angle X-ray scattering patterns without sample rotation. Validated on chitinous Bouligand structures in shrimp cuticle, this framework allows robust multi-reflection analysis and is broadly applicable to complex biological and synthetic fibre-based materials.

The Ewald sphere is inherent in image formation in the electron microscope and must therefore be part of the reconstruction of cryoEM maps. This study examines linear image-formation theory to show how Ewald sphere information derives from focal series micrographs and relates to the exit wave. It concludes by suggesting the proper way to correct for the contrast transfer function for cryoEM reconstruction.

Linear-scaling fragment Hirshfeld atom refinement has been implemented in Olex2 within the NoSpherA2 interface, which also solved previous issues with hydrogen bonds. This allowed the refinement of two small proteins, crambin and rubredoxin (the latter including a metal site), with quantum mechanical aspherical atomic form factors.

A stepwise guide to the crystallization of charged molecules from aqueous solutions is presented.

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.

An advanced X-ray ptychography system has been developed that facilitates nanoscale imaging across both tender and hard X-ray regions using a single optical setup.

The development of methods for low-cost time-resolved cryo-EM using an on-grid mixing strategy is described.

Electrostatic potential maps of proteins are calculated at various resolutions using the transferable aspherical atom model (TAAM) to determine the relations between the electrostatic potential and resolution for different atom types.

The influence of the X-ray step size on radiation damage occurring in serial data collection from a metalloprotein using sheet-on-sheet fixed-target chips was investigated at fourth-generation synchrotron and XFEL beamlines.

The room-temperature structure of Sr2FeIrO6, a double perovskite with notable magnetic and structural properties, has been debated extensively. Our high-resolution and high-pressure synchrotron-based powder X-ray diffraction findings provide compelling evidence to reconcile these divergent positions, laying groundwork for future research.

Thortveitite-related Fe2P2O7 shows three reversible phase transitions and has an incommensurately modulated crystal structure at room temperature.

Seven venetoclax solvates were structurally characterized and studied for their desolvation behaviour, leading to the identification of two solvent-free polymorphs. Advanced crystallographic and computational analyses, including Solvate Analyser, CSD-Particle, FTIR and solid-state NMR, revealed key factors governing solvate stability and transformation. Notably, the acetone solvate exhibited exceptional stability and the desolvated forms retained the molecular arrangement of their parent solvates.

Structural analysis of the co-crystal between human DNA glycosylase hOGG1 and a light-sensitive substrate analog highlights its utility as a platform for real-time observation of catalytic dynamics.