forthcoming articles

This work develops three surface-driven nanoscale models for the diffraction-derived lattice parameter, Debye–Waller coefficient and microstrain, clarifying why their size dependences are not equally universal. Atomistic simulations and literature data show that lattice parameter trends depend strongly on capillarity, chemistry and defects, whereas the Debye–Waller coefficient and microstrain follow more robust surface-disorder and surface-stress gradient scaling laws.

Single-crystal X-ray diffraction studies on [Pb(anti)₆]X₂ (anti = antopyrine; X = OTf⁻ and ClO₄⁻) com­pounds revealed for the triflate salt, the formation of two polymorphs with both holodirected regular octa­hedral geometry (eccentricity value ɛ = 0) and hemidirected symmetry of a ψ-penta­gonal bipyramid (ɛ = 0.14). This work demonstrates, for the first time, that one lead(II) ion can exhibit both active or inactive 6s² lone-pair character in a com­plex.

A new imidazole derivative of phenyl­alanine was synthesized, the crystals displaying dimeric and/or tetra­meric structures with unusual water double bridges.

A novel phospho­nium-based manganese(II) hybrid crystal, (TBTP)₂[MnCl₄] [TBTP is (tert-but­oxy­carbon­yl)methyl­tri­phenyl­phospho­nium], displays green lu­mi­nes­cence with a millisecond-scale lifetime (515 nm, 2.83 ms), attributed to the Mn^{2+ 4}T₁→⁶A₁ transition. Electronic structure analysis reveals a spatial separation of frontier orbitals, a structural feature that may aid in achieving the long-lived emission.

The first crystal structure of the telmisartan–tempol conjugate YK-4-250 is reported, revealing the intra­molecular C–H⋯π inter­actions that stabilize the nitroxide radical while preserving the angiotensin AT₁ receptor antagonist pharmacophore.

Garnets where the mean-square dis­place­ments of the tetra­hedral cations are largest in the direction of adjacent dodeca­hedral cations were discovered through structure refinements of the Na-bearing vanadate garnet series. This peculiar atomic dis­place­ment behaviour occurs when the dodeca­hedral sites are occupied by different cation species with different valences and largely different sizes.

We determined crystal structures of TCR 4414 A bound to HLA-A2â"presented p53Y220D and of the corresponding unbound wild-type and mutant p53â"HLA-A2 ligands, revealing that the Y220D driver mutation reshapes the peptide and renders a normally cryptic self-epitope visible to T cells. These structures explain how TCR 4414 A achieves high specificity for mutant p53 by minimizing interactions with conserved peptide regions and instead focusing on the central Y220D mutation, providing a structural basis for mutation-specific TCR immunotherapy.

Ultra-high-resolution crystallography combined with in-crystallo Co K-edge XANES shows that cobalamin retains octahedral cobalt coordination in both oxidized and reduced states. These results rule out radiation-induced Coâ"CN cleavage as the cause of the missing axial ligand in intrinsic factorâ"bound cobalamin.

Conformational dynamics in the melibiose/Na⁺ cotransporter MelB significantly influence the binding of the primary sugar substrate but have minimal effect on the co-substrate Na⁺. Na⁺ acts as an allosteric activator, increasing sugar affinity by stabilizing the inner barrier and constraining conformational flexibility.

Here we describe the determination of the highest resolution structure in the PDB at 0.43 Å resolution. Electron density maps reveal extensive deformation electron density that is completely accounted for by performing transferable aspherical atom refinements using the DiSCaMB library in BUSTER.

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, 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, 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 and presents a three-component model to interpret the obtained data.

The oligomerization of B. melitensis bacterioferritin (BmBfr) was studied using X-ray crystallography, size-exclusion chromatography and thermal shift analysis. These techniques allowed the characterization of both apo and holo BmBfr, highlighting the impact of heme and pH on the oligomerization mechanism.

In the title compound, the dihedral angles between the central and peripheral aromatic rings are 83.47 (2) and 66.00 (2)° and the packing is consolidated by C—H⋯π inter­actions.

Structural and binding studies of the engineered lipocalin CL31d towards the chelate complexes of 11 different lanthanide and main-group metal(III) ions, whose radioisotopes are useful for nuclear medicine, with a functionalized DTPA revealed a surprisingly broad tolerance towards varying ionic radii, thus enabling flexible radionuclide targeting strategies.

The crystal structures of rice L-galactose dehydrogenase in apo and NAD⁺-bound forms reveal a conserved architecture and flexible loop regions that are involved in cofactor and substrate binding.

The crystal structure of the NKX2-1 homeodomain bound to DNA reveals the arrangement of two homeodomains on a palindromic NK2 recognition sequence and provides insight into disease-associated variants.

We report and characterize a new crystallization condition in which human aldehyde oxidase 1 is pre-incubated with tris(2-carboxyethyl)phosphine, a sulfur-free reducing agent that does not inactivate the enzyme.

A new efficient embedding mechanism for molecule-in-a-crystal electron density calculations during Hirshfeld atom refinement is made available in NoSpherA2 and benchmarked.

Findings are presented on the impact of solidification history on defect evolution in Al2024 alloy additive manufacturing powder. The results of this investigation suggest a trend of decreasing dislocation density in as-atomized samples as the particle size increases, with larger particles cooling more slowly, demonstrating the influence of particle size and solidification history on defect formation.

This extensive study of first-principles calculations suggests the tetragonal space group P4₃2₁2 for the multiferroic compound α-LiFe₅O₈, with a direct band gap of 2.050 eV for microstructure-free α-LiFe₅O₈ in the tetragonal space-group symmetry, smaller than that in its widely known cubic space group P4₃32. The tetragonal lattice distortion a > c is explained by relatively strong antiferromagnetic exchange interactions parallel to the c axis. Fe–O–Fe magnetic superexchange interactions, consistent with Fe 3d–O 2p hybridization, contribute to the tetragonal lattice distortion of α-LiFe₅O₈.

Variable-temperature NMR reveals a surprisingly high rotational barrier of ∼20 kcal mol⁻¹[∼83.7 kJ mol⁻¹] for (1,4-di­acet­oxy-3-methyl­naphth-2-yl)di­phenyl­phosphine oxide, stabilizing distinct conformers. This fourfold increase over theoretical predictions highlights the critical role of solvent-induced stabilization in maintaining conformational integrity in sterically congested systems.

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.

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.

We demonstrate a single-shot hard X-ray spectrometer based on small-angle scattering from glassy carbon that is insensitive to XFEL beam-dependent spatial and spectral variations. Comparison with established X-ray Thomson scattering diagnostics using stochastic correlation X-ray spectroscopy demonstrates full-bandwidth coverage with meV-scale spectral resolution, enabling reliable single-shot spectroscopic measurements.

GoniOwl, a lightweight CNN integrated into the EPICS control system, detects sample-pin presence from beamline camera images with>99% accuracy and fail-safe uncertainty handling, offering a transferable approach to vision-based collision prevention on synchrotron beamlines.

Silicon carbide detectors are monolithically integrated into order-sorting apertures and center-stops for in situ soft X-ray beam diagnostics in STXM. The functionalized components enable simultaneous monitoring of incident beam intensity and transverse position at sample-relevant locations without degrading optical performance.

Orion, the first BSL-4 synchrotron-based research complex, advances pathogen research by integrating cutting-edge, multi-scale imaging to enhance the understanding of infectious diseases and inform global health policies.

This article proposes a new calculation method and framework for simulating pink X-ray beam, significantly improving computational efficiency. And by comparing with the experimental data of the beamline, the simulation method is consistent with the actual situation.

The effectiveness and versatility of diamond refractive optics for high-energy X-rays (> 40 keV) is presented in applications to focusing, collimation, and beam expansion, along with design and implementation details.

This paper presents the development and commissioning of ASCANIO, an innovative multichannel backscattering X-ray spectrometer, including extensive testing on a synchrotron beamline, with highlights of the main results achieved.

A pre-installation virtual commissioning platform for the Korea-4GSR ID10 hard X-ray nanoprobe couples browser-based Monte Carlo ray tracing, EPICS/Bluesky control and a multilingual natural-language agent (98.2% accuracy in Korean, English and Japanese) under a zero-change hardware transition principle, producing commissioning design inputs ahead of 2029 first light.

Synchrotron in situ high-energy X-ray total scattering/pair distribution function (PDF) quantifies the time-resolved structural evolution of high and low calcium alkali-activated binders, with PDF peak evolution tracking reaction progress and correlating with calorimetry (R² > 0.97). The measurements resolve distinct medium-range ordering in the primary gels, demonstrating the sensitivity of synchrotron PDF for probing disordered cementitious phases.

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 with the aim of detecting issues in both the interpretation of the original X-ray experiments and the performance of the used MLIP.

Metadata catalogs are essential for implementing FAIR data principles in photon and neutron (PaN) science, enabling experimental data to become findable, accessible, and reusable. This work provides an analysis of current catalog systems in the PaN field and offers practical recommendations to advance interoperability and build a federated, FAIR-compliant data infrastructure.

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.

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.

In the title compound, an imino-ketone Schiff base, the configuration about the azomethine bond is E.

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