forthcoming articles

A solution is proposed for the problem of best matching the lattices of unit cells that are described in different presentations along with the three-dimensional matrix that defines the relationship between matched lattices.

P³ is a linearized description of unit-cell parameters, created from the usual lengths and angles of the unit cell. It provides a useful metric for comparing unit cells and a convenient base for displaying and comparing unit cells.

The effect of cation substitutions in the scheelite-type framework is investigated to understand the ordering of M⁺/Pr³⁺ cations and vacancies in the structure. The incommensurately modulated crystal structures of the scheelite-based M_1/8Pr_5/8MoO₄ (M = Li, Na, K) phases were refined from synchrotron powder X-ray diffraction data.

Development of a synthesis approach for g-C₃N₄/TiO₂ composite photocatalysts based on laboratory-prepared TiO₂ for H₂ evolution.

The molecular dynamics method was used to confirm that SDS can act as a hydrate promoter, and it was demonstrated that SDS causes the structure of hydrates to be different from the standard Type I structure.

A structural solution is presented of a primitive icosahedral ZnMgEr quasicrystal representing the Bergman-type family. The structure model is based on atomic decoration of the Ammann–Kramer–Neri tiling.

The structure of a trimetallic MOF synthesized under solvothermal conditions has been determined using 3D electron diffraction with bulk sample purity assessed by Rietveld analysis of high-resolution powder X-ray diffraction. The 3D connected structure con­tains tetra­hedral Mo^VI, five-coordinate Co^II and six- and seven-coordinate Na, connected by benzene-1,3,5-tri­carboxyl­ate, and shows a UV–Vis spectrum consistent with the trigonal bipyramidal cobalt(II) centre.

Two new vacancy-ordered formamidinium anti­mony halide triple-per­ov­skites, FA₃Sb₂X₉ {FA = [CH(NH₂)₂]⁺; X = Br and I}, measured by single-crystal X-ray diffraction are described.

A database of validated ligand restraints computed using various levels of Quantum Mechanics is generated and distributed with Phenix to streamline and improve macromolecular refinement results.

We report the crystal structure of human PITPα in complex with microcolin H at 2.0 Å resolution, revealing that microcolins bind covalently within the lipid-binding cavity and stabilize PITPα in an open conformation with a markedly enlarged cavity relative to the lipid-bound state. These results define the structural basis of PITP inhibition by microcolins and underscore the importance of using ligand-bound conformations for accurate structure-based modeling.

This article describes the transition of the Glass laboratory from X-ray crystallography to single-particle cryo-electron microscopy (cryo-EM) for structural studies of ATAD2B, a large AAA+ ATPase- and bromodomain-containing protein involved in chromatin regulation. It outlines practical strategies for protein expression, sample preparation, data processing and model building, offering a comprehensive workflow and troubleshooting guide for new cryo-EM users working with large, flexible macromolecular complexes.

Crystal structures of proteins and nucleic acids with data resolution up to 2.2 Å are solved via a novel direct-methods program using the Pattterson map as prior information.

We used online in crystallo UV–Vis absorption spectroscopy in conjunction with X-ray crystallography on beamline BM07-FIP2 at the ESRF to compare the structural effects of specific radiation damage on two different metal-containing proteins at either room or cryogenic temperature.

The Small-Angle Scattering Biological Data Bank (SASBDB) has surpassed 5000 deposited data sets, highlighting its role as a central open-access resource for biological small-angle scattering data and its growing impact on method development, benchmarking and data-driven analysis.

The authors have developed cryoJAX, a cryo-EM image-simulation library for developing data-analysis techniques across cryo-EM modalities. CryoJAX is built on JAX, an emerging scientific computing framework in Python well suited for cryo-EM data analysis.

Whitworth University's recent Summer Crystallography Institutes offer important insights into training and engaging the next generation of structural scientists in a workshop setting.

The mol­ecular structure and Hirshfeld surface analysis of the di­aqua­[5,10,15,20-tetra­kis­(4-chloro­phen­yl)porphyrinato-κ⁴N}magnesium(II) coordination compound with the formula [Mg(C₄₄H₂₈ClN₄O₂)(H₂O)₂] is described. The crystal structure of this new Mg^II metalloporphyrin features C—H⋯π inter­actions involving the pyrrole rings and non-conventional O—H⋯Cl hydrogen bonds between the axial aqua ligand and a nearby [Mg(TClPP)(H₂O)₂] mol­ecule.

This report describes the crystallization and X-ray structure of a highly aggregation-prone monobody engineered for small-molecule recognition. By employing a maltose-binding protein fusion strategy with optimized inter-domain linkers, we successfully obtained diffraction-quality crystals of the protein–ligand complex and determined its structure.

Description of an optimised gas delivery stick for use with top-loading cryostats for neutron scattering measurements.

Neutron reflectometry has been used to compare supported lipid bilayers (SLBs) formed by vesicle fusion and solvent-assisted lipid bilayer (SALB) methods, revealing structurally comparable architectures with minor differences in acyl chain thickness and low residual solvent incorporation. The study establishes the structural validity and limitations of the SALB approach, emphasizing the need for case-specific validation in membrane interaction studies.

Here, a method for high-quality X-ray absorption spectroscopy in transmission mode is proposed that can be easily applied on a laboratory X-ray powder diffractometer. Such application may contribute to the wider use of this powerful technique in materials research laboratories.

This work uses molecular dynamics simulations to model ultrafast X-ray studies of proteins under static electric fields. It successfully captures various protein dynamics in response to external stimuli, demonstrating the feasibility of using ultrafast X-ray photon correlation spectroscopy to study protein dynamics.

A tape-driven liquid sample droplet delivery system for serial femtosecond crystallography is described.

Here, the development of a new contrast software suite for small-angle neutron scattering (SANS) contrast variation (CV) experiments is reported. This new platform, integrated into the SASSIE-web framework, streamlines experiment planning, simulation, and data analysis to improve the accessibility and efficiency of SANS CV studies for multi-component biological complexes.

Inelastic neutron scattering shows that the non-reciprocal nature of the magnons in the skyrmion phase of MnSi is maintained for high temperatures well beyond the skyrmion–paramagnetic phase transition.

A user-friendly fixed-target platform for serial synchrotron crystallography is described that allows low-background X-ray diffraction data collection, in situ crystallization and transportation of protein microcrystals at room temperature.

For the first time quantum refinement has been performed with X-ray free-electron laser and microcrystal electron diffraction data for the dinuclear iron site in the R2a protein of ribonucleotide reductase. The method is shown to work well and can be used to determine the protonation state of the bridging solvent molecule and deduce photoreduction in two of the structures.

We describe a bending magnet endstation for x-ray fluorescence studies of metal distributions in millimeter-sized biological specimens. An existing setup using Kirkpatrick-Baez mirrors with 10.5 spatial resolution was supplemented with a second scanning setup with a capillary optic with 6.5 resolution.

We have established resonant inelastic X-ray scattering microscopy with the spatial resolution of 1.0 µm combined with ultrahigh energy resolution in the soft X-ray regime.

Coherence properties were evaluated and multi-contrast X-ray CT was demonstrated using an X-ray Talbot interferometer at the NanoTerasu BL09W beamline. The results confirm the high spatial coherence and imaging performance of the source, paving the way for advanced X-ray phase imaging.

A fast, thermally resilient X-ray shutter achieves 2 ms switching under heat loads above 20 W, enabling efficient photon use and minimizing radiation damage at fourth-generation synchrotron sources.

Non-uniform interval pulse X-ray photon correlation spectroscopy enabled the measurement of dynamics efficiently while reducing X-ray exposure by two orders of magnitude. This approach facilitates dense delay-time sampling and minimizes radiation damage, offering a powerful tool for studying sensitive systems.

A Jungfrau-1M integrating detector was characterized at Diamond Light Source and found to be effective for recording macromolecular crystallography diffraction patterns. Parameters for operation and data collection were explored and characterized. The Diamond facility will be upgraded and integrating detectors, such as Jungfrau, will be used more widely in the future.

HiHolo, a high-performance CUDA-MPI software framework for X-ray holographic reconstruction, achieves performance improvement over existing solutions while introducing three enhanced iterative algorithms that effectively reduce artifacts and improve spatial resolution in propagation-based phase contrast imaging.

We present and demonstrate the use of a low-cost 3D printed flow cell for the study of liquid–solid systems using synchrotron computed microtomography. The designs are freely available with this publication.

Here, a compact two-electrode field-emission X-ray source employing a tungsten blade cathode was developed to deliver stable low-background output optimized for soft X-ray spectroscopy. The device's capability for high signal-to-noise element-specific analysis was demonstrated through successful TiO₂ emission spectroscopy at the SXFEL facility, offering a practical laboratory-scale alternative to synchrotron sources.

This blind test uses three known samples to determine the accuracy limits of 3D electron diffraction and to assess various challenges. The study aims to evaluate how well different users with diverse experimental setups can perform tasks such as hydrogen-atom detection, mixed occupancy analysis and absolute structure determination. By comparing results across multiple participants and platforms, we can gauge the reliability of the method and identify potential areas for improvement in 3D electron diffraction techniques.

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.

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

Mol­ecules of the title compound, C₁₀H₁₆N₂OSe, adopt a chair conformation and are connected via hydrogen bonds into centrosymmetric dimers. C—H⋯O hydrogen bonds inter­connect the dimers.

The mol­ecule of the title compound is nearly planar. In the crystal, the packing of mol­ecules is mainly ensured by N—H⋯O hydrogen bonds, which form R₂² (8) graph-set motifs.