forthcoming articles

The rich coordination chemistry of gallic acid has been explored by treatment of the acid with alkali metal acetate salts. The crystal structures of six new alkali metal-based coordination polymers of gallic acid have been obtained using single-crystal X-ray diffraction techniques.

The hybrid halide [H₂bpa][SbCl₅] [H₂bpa is 4,4′-(ethane-1,2-di­yl)di­pyri­din-1-ium] exhibits efficient orange emission centred at 600 nm with a photolu­mi­nes­cence quantum yield of 65.57%.

A novel Dion–Jacobson hybrid perovskite, (R)-3-(di­methyl­amino)­pyrrolidinium tetra­bromido­plumbate(III), with a single chiral organic cation, was successfully syn­the­sized and undergoes a reversible first-order isomorphic structural phase transition at 448 K, accom­panied by obvious thermal hysteresis.

Here we describe a new to prepare grids for cryoEM in the sub millisecond time-scale.

Flawed protein-ligand X-ray structures can misdirect drug discovery based on PDB-deposited models. This review uses publicly available PDB examples to highlight potential pitfalls—from absent ligands to incorrect chemistry—and presents a practical validation approach to improve model reliability.

We report a room-temperature serial synchrotron X-ray (SSX) crystallography structure analysis of the Nitratidesulfovibrio vulgaris formate dehydrogenase AB (NvFdhAB), an enzyme that reduces CO₂ to formate.

Replacement soaking, also known as cross-soaking, is a compelling method for solving complex structures in cases where traditional soaking and co-crystallization approaches fail. This method is demonstrated with human tankyrase 2 (TNKS2), and new crystal structures of complexes with nanomolar inhibitors and an analogue of the substrate NAD⁺ are reported.

In biological systems, hydrogels often arise through liquid-liquid phase separation (LLPS), where biomolecular condensates can age into gel-like states. SAXS is a key technique to probe the molecular organization of these samples. This study introduces an in-vacuum Gel-Cell for SAXS-based structural analysis of a biologically derived hydrogel formed by the thermosensory prion-like domain of EARLY FLOWERING 3 (ELF3) and presents a three-component model to interpret these obtained data.

In this work, Brucella melitensis Bacterioferritin (BmBfr) oligomerization was studied using X-ray crystallography, size exclusion chromatography and thermal shift analysis. Those techniques allowed the characterization of both apo- and holo-BmBfr, highlighting heme and pH impact on the oligomerization mechanism.

We present a fully automated, unattended cryo-EM pipeline that serves as an on-the-fly diagnostic tool, enabling rapid data quality assessment and informed decision-making to maximize data-collection efficiency.

A series of 36 structures of the Neurospora crassa LPMO NcAA9D were refined against X-ray crystal datasets collected with increasing dose from a single crystal to provide insights into dose-dependent structural changes at the active site of the enzyme. The findings underscore the importance of minimizing accumulated dose during cryo-X-ray crystallography studies of lytic polysaccharide monooxygenases to prevent misinterpretation of radiation damage-related electron density features.

LowDoseWizard is a guided SerialEM workflow for rapid and standardized setup of low-dose cryo-TEM imaging conditions for single particle analysis and cryo-electron tomography.

wwPDB has extended PDB IDs to 12 characters with a prefix `pdb_' followed by eight alphanumeric characters in lower case (for example pdb_1000axyz). A beta version of the PDB Archive (https://files-beta.wwpdb.org), with extended PDB IDs and an improved directory structure, is now available to help communities adopt extended PDB IDs and PDBx/mmCIF format.

Single crystals of [Ph₂Sn(OH)Cl·²Vipy]₂ obtained as side product during the reaction of di­phenyl­tin(IV) dichloride with 2-vinyl­pyridine, ²Vipy, have been structurally characterized by X-ray diffraction with respect to the influence of the adduct's non-centrosymmetry on bond lengths and angles.

In the title compound, the penta­borate [B₅O₁₀(OH)]⁶⁻ building units are inter­connected to form a two-dimensional layered structure, adjacent single layers are further linked into double layers via O—H⋯O hydrogen bonds.

In the title salt, (C₅H₆N)[ZnCl₃(C₅H₅N)], pyridine acts as a protonated counter-ion and a ligand in the com­plex anion.

The crystal structure of the tetra­kis­(penta­fluoro­phen­oxy)bis­(tetra­hydro­furan)­titanium(IV) com­plex is described, in which the titanium(IV) ion adopts a distorted octa­hedral coordination geometry. The coordinated tetra­hydro­furan ligands adopt a cis configuration.

In the title compound, almost planar isatin and triazole rings are inclined by 78.47 (5)°. The mol­ecules link into infinite chains along the b-axis direction through inter­molecular bifurcated C—H⋯O hydrogen bonds. π–π and C—H⋯π(ring) inter­actions also help to consolidate the crystal packing.

The two independent mol­ecules of the title chromenecarbo­nitrile are related by approximate translation but differ in the orientation of the phenyl substituent. They are connected by classical N—H⋯N_pyrazole hy­dro­gen bonds N—H⋯N_pyrazole to form a ribbon. The ribbons are joined by `weak' C_pyrazole—H⋯N_nitrile hy­dro­gen bonds to form a layer structure.

Here, we report and characterize a new crystallization condition with pre-incubation of human aldehyde oxidase 1 with TCEP, a sulfur-free reducing agent that does not inactivate the enzyme.

WebCalEM is a browser-based, install-free application that performs routine cryo-EM pixel-size calibration directly from gold or graphene oxide reflections in standard sample-support grids using subpixel Fourier-space peak localization; it reproduces the precision of established command-line calibration tools while removing the installation barrier and supporting retrospective per-region calibration on archived datasets.

This work introduces an integrated protocol that combines computational modeling, microscopy and directed diffraction to unambiguously identify the bending geometry in flexible organic crystals, overcoming the limitations of conventional methods. Applied to three model compounds, the protocol definitively resolved their active slip systems, providing a robust and generalizable framework essential for establishing reliable structure–property relationships in this field.

The newly developed gas-controlled capillary spinner enables continuous high-speed sample rotation during in situ powder X-ray diffraction under dynamic gas conditions. By improving the uniformity of the diffraction intensity, this system enables reliable millisecond time-resolved structural analysis for operando studies.

A rigorous integral X-ray diffuse scattering (XRDS) method is presented for experimentally determining separate size distributions for interstitial and vacancy-type dislocation loops in irradiated single-crystalline materials. This new capability is facilitated by a numerical formulation for directly evaluating the integral XRDS intensities associated with individual defect clusters, and the technique is demonstrated by analyzing measurements of ion-irradiated tungsten that show distinct size distributions for the two loop types.

A neutron microscope is presented comprising a Wolter-I nested mirror optic as condenser and a 2D array of neutron achromats as objective.

We report a data-healing strategy that restores saturated intensities and expands the usable dynamic range of total scattering measurements.

A measurement protocol and data reduction workflow are presented for obtaining single-crystal X-ray total-scattering datasets on an absolute scale, capturing both Bragg and diffuse intensities from the same dataset. The study demonstrates consistency between scale factors derived from Bragg refinements and from spherical integration of the total-scattering signal against a theoretical baseline, paving the way for structural refinements that simultaneously fit both contributions.

EQSANS-CLI is a command-line tool for small-angle neutron scattering data reduction. It exposes the full reduction pipeline through two input surfaces, an interactive terminal that accepts both slash commands and natural language, and a headless JSON mode designed for external AI agents, both built on a shared command-handler layer.

Segmental deuteration, combined with inverse contrast-matching small-angle neutron scattering (iCM-SANS) and small-angle X-ray scattering (SAXS), provides structural constraints that improve discrimination of conformation ensembles of multi-domain proteins derived from molecular dynamics (MD) simulations.

With the recent gain in popularity of grazing-incidence instruments, harmonization is needed to establish intercomparability. This large review of existing instruments and methods highlights the diversity of approaches in the community, and is a first step towards reference methods.

The Rep3D algorithm has been developed to enable rapid and accurate identification of repeats in the three-dimensional structure of proteins, significantly improving our understanding of protein functions and interactions.

Third-harmonic spectral monitoring with an existing bent-crystal spectrometer provides single-shot bandwidth diagnostics and real-time machine tuning for tender X-ray FEL operation, and can be made non-invasive when combined with a suitable beam-sampling grating.

Data-driven sparse acquisition in spectro-microscopy reduces acquisition time and radiation dose while preserving information.

In this paper we have demonstrated the feasibility of performing TR-SAXS measurements with picosecond temporal resolution at the FemtoMAX beamline.

A Bayesian Optimization technique is used to tune the FEFF and FDMNES packages and to improve matching between theoretical and experimental spectra. The tests were performed on monometallic Ni, Fe and Pd K-edge XANES spectra using several different spectrum similarity metrics.

This paper presents the first results from the DynamiX X-ray imaging detector developed by the UK's Science and Technology Facilities Council for a new generation of photon light sources. Operating at a continuous frame rate of 534 kHz and with a per-pixel per-frame dynamic range of roughly five orders of magnitude, this work is the first step in delivering a transformative new imaging technology.

The Japanese synchrotron facility SPring-8 has recently relaunched BL15XU as a high-energy X-ray beamline for materials science research. A comprehensive description of the technical details and science cases is presented.

A new setup for femtosecond resolution X-ray absorption spectroscopy with energy ranging from 2 to 15 keV is established.

A beamline-direction cross-vessel metrology method and error analysis for ptychography setup at HEPS ID09 is proposed and implemented. A 9.5 nm reconstruction resolution of ptychography demonstrates the validity of metrology.

Machine learning interatomic potentials (MLIPs) offer a significantly faster alternative to density functional theory for theoretical crystal structure calculations with comparable accuracy. Geometry-optimized structures generated using the Universal Models for Atoms MLIP, trained on the Open Molecular Crystals 2025 dataset, were used to verify 216 919 selected structures from the Cambridge Structural Database. The aim was to detect issues in both the interpretation of the original X-ray experiments and the performance of the used MLIP.

This review summarizes recent experimental and theoretical advances in the magnetism of quasicrystals and their approximant crystals and formulates two hierarchical design principles – valence electron concentration and crystal electric field-induced anisotropy – as primary tools for systematically tuning the magnetic ground states in these compounds.

We describe proof-of-concept experiments towards correlated serial synchrotron crystallography (SSX) and X-ray emission spectroscopy (XES) from microcrystals on a microfocus synchrotron beamline. A droplet-on-demand tape drive system delivers microcrystals to the beam within well separated droplets with a volume of hundreds of picolitres, while XES allows validation of the redox states of metals within protein crystals.

Similar yields of the optically excited fractions of fatty acid photodecarboxyl­ase crystals in pump–probe serial femtosecond crystallography (SFX) experiments using both fixed-target and high-viscosity extrusion (HVE) sample delivery approaches show that pump light scattering reduces the photon flux reaching the crystals in transparent high-viscosity jets by 20–40%, depending on delivery method. This experimental result contradicts previous reports of up to 99% scattering losses, which were argued to justify the use of extremely high pump laser energy densities without entering multiphoton absorption regimes.

Post-acquisition super resolution (PASR) is a pre-processing step which can be utilized to exceed the resolution limit of already acquired data if the limit is reached. It is designed to be as minimally invasive to all general single particle workflows as possible, allowing users to choose which suite they prefer.

The title mol­ecule is puckered due to steric crowding. The extended structure features C—H⋯π inter­actions.