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.

An emerging cubic substrate material (Nd,Sr)(Al,Ta)O₃ (NSAT) has been structurally and spectroscopically characterized revealing that the nominally cubic NSAT consists of partially developed cubic superstructure domains with doubled lattice parameter. The spectroscopic features are consequently broad due to this partial order.

Using the high-pressure Bridgman method, (Cr, Co, Fe)-co-doped ZnSe optical crystals are grown for the first time, and their physical properties related to the crystal structure are investigated.

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.

By controlling the tacticity of PMMA, the glass transition temperature of polymers is studied as an independent factor, while factors such as intermolecular interactions, molecular weight and end-group effects are excluded. The relationship between liquid dynamics and crystallization reveal that the effect of isotactic and atactic forms of PMMA on the crystal growth can be mainly attributed to a change in global mobility, while decrease in global mobility cannot fully explain the inhibitory effects of syndiotactic PMMA on the crystallization of griseofulvin.

Methods for the reproducible preparation of three hydrated solid forms of the anti­viral com­pound tecovirimat (forms I, III and V) are presented and their phase purity was verified by powder X-ray diffraction using Rietveld refinement. Two previously unknown crystal structures (forms I and V) were determined. A com­parative analysis was made of the hy­dro­gen-bonding motifs and packing architectures.

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.

We describe a simple test to determine whether sufficient data have been collected during a serial crystallographic experiment, and its incorporation into the autoprocessing pipeline at the T-REXX endstation on beamline P14 at the PETRA III synchrotron.

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.

The single-crystal X-ray diffraction structures of an azo­benzene-bridged aza-18-crown-6 cryptand and its sodium complex are reported.

The crystal structure of [Ca₂(C₆H₅NO₂)₂(H₂O)₂(NO₃)₂] reveals an eight-coordinate distorted dodeca­hedral Ca^II center with mixed ligands. A Hirshfeld surface analysis elucidated the inter­molecular inter­actions consolidating the crystal.

Two 2-oxo-2H-chromene derivatives were synthesized by acid–aniline coupling reactions. These two compounds were subjected to SXRD and Hirshfeld surface analysis to explore their inter­molecular inter­actions.

In the complex anion of the title salt, the central Mn^II atom adopts a distorted octa­hedral coordination environment, defined by two aqua, two chlorido, and one bidentate malonato ligand. The thia­diazole ligands are protonated and linked to the anion through various hydrogen-bonding inter­actions.

H. pylori carbon-nitrogen hydrolase (HpCNH) was produced and crystallized, and its 2.1 Å structure is reported.

Structural analysis of GH85 Endo HSα reveals a novel domain potentially involved in complex N-glycan recognition.

In this study, cryo-EM structures of the chimeric RND transporter MexBYB, composed of MexB and MexY, are presented, revealing distinct symmetric-like and asymmetric conformations under apo and drug-supplemented conditions. These structures show that the unusually large open clefts observed in MexBYB, similar to those in MexY, represent a unique conformational feature of the MexY Porter domain.

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.

Here we explore and address many of the major challenges associated with using electron channeling contrast imaging in a scanning electron microscope, with the goal of more easily revealing and characterizing crystalline defects such as dislocations.

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

The combination of grazing-incidence wide-angle X-ray scattering (GIWAXS) tomography and pole figure measurements enables advanced analysis of transition metal dichalcogenide (TMD) thin films even under standard laboratory conditions. This approach could contribute to accelerating the development of TMD film manufacturing techniques in research laboratories.

This article presents the current capabilities of the four time-of-flight neutron reflectometers at the ISIS Neutron and Muon Source, highlighting recent advances in instrumentation, automation and data analysis that enable high-precision studies of interfacial structures across diverse scientific fields.

We report a spin-contrast-variation SANS study of fully and partially swollen silica-filled rubber.

Neutron reflectometry is 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.

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.

A multi-facility round-robin comparison of synchrotron- and laboratory-based nano-computed tomography using a standardized 3D phantom reveals superior resolution and acquisition speed at synchrotrons, while advanced laboratory systems achieve competitive image quality with extended scan times; phase contrast modalities further enhance structural visibility.

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

A high-throughput FPGA-accelerated data reduction and analysis pipeline combined with HPC computing enables the continuous handling of a 216 Gb ps data stream from QEGS experiments at SPring-8.

This work presents a neural-network framework that accelerates X-ray multi-contrast imaging—simultaneously delivering absorption, phase, and dark-field, while maintaining high spatial resolution, and outperforms correlation-based methods in speed, achieving a favorable balance between resolution and throughput. The method is agnostic to the modulation source (sandpaper, coded masks, gratings), enabling flexible deployment across setups and supporting real-time 2D/3D quantitative imaging for high-speed, in situ studies in materials science and biomedical applications.

A resonant inelastic X-ray scattering microscopy system with a spatial resolution of 1.0 µm combined with ultrahigh energy resolution in the soft X-ray regime has been established.

Coherence properties were evaluated and multi-contrast X-ray computed tomography was demonstrated using an X-ray Talbot interferometer on 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.

In this work, 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.

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.

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

Crystallographic data for the title compound, C₂₁H₁₆N₄, are reported herein. The compound was recrystallized from a methanol/aceto­nitrile solvent system at 298 K. It crystallizes in the Pca2₁ space group at 100 K and displays inter­molecular hydrogen bonding, through N—H⋯N contacts, and π–π inter­actions.