forthcoming articles

By altering the metal centre and auxiliary ligand, two chiral lactate-based coordination polymers exhibit distinct helical chirality expressions and properties.

Moisture-sensitive tri­chlorido­selenium tetra­chlorido­oxidomolybdate, α-[SeCl₃][MoOCl₄], was synthesized from MoOCl₄ and Se₂Cl₂, and structurally characterized by single-crystal X-ray diffraction, revealing a layered ionic solid com­prising [SeCl₃]⁺ cations and dimeric [Mo₂O₂Cl₈]²⁻ anions linked through secondary Se⋯Cl inter­actions, with electronic structure analysis indicating semiconducting behavior.

The structures of the hydrous and first anhydrous phases of crystalline psilocybin have been determined using single-crystal X-ray diffraction.

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

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.

QwenCryoMarker is a universal post-processing framework that removes contamination-induced false positives from any cryo-EM particle picker. Built on the Qwen Image Edit vision-language model, it generates high-precision masks of carbon, ice, and impurities, then filters raw particle coordinates with negligible loss of true particles. Validated on five CryoPPP datasets with four representative particle pickers, QwenCryoMarker consistently improves precision and F₁-score, and outperforms the state-of-the-art contamination segmentation tool by 14.2% in mean IoU. It is plug-and-play, dataset-independent, and ready for integration into mainstream cryo-EM workflows.

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.

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 crystallographic structure analysis of Nitratidesulfovibrio vulgaris formate dehydrogenase AB, an enzyme that reduces CO₂ to formate.

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.

The redetermined structure of 3:1 urea/trimesic acid, 3CO(NH₂)₂·C₆H₃(CO2H)₃, has monoclinic (P2₁/c) symmetry. The compound has a hydrogen-bonding network structure of high inter­est for crystal engineering.

The crystal structure of tetra­ethyl­ammonium molybdate dihydrate reveals two-dimensional layers of tetra­hedral molybdate mol­ecules bridged by water mol­ecules, with each Mo-oxo serving as a hydrogen bond acceptor.

The crystal structure of piperazine-1,4-diium bis­(2,5-di­bromo­benzoate) is reported, with detailed analysis of its intra- and inter­molecular hydrogen-bonding inter­actions, supra­molecular architecture, and Hirshfeld surface analysis.

In the title phosphate, all of the cations are located on tetra­hedral sites, and the three different tetra­hedra are linked by their vertices to form a double layer stacked along the c-axis direction. The plane formed by the rubidium atoms is sandwiched between the double layers.

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 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.

An open-source program for the calculation and visualisation of polarisation-derived properties of crystalline material is described, alongside the integration of a polarising image sensor into a DIY, high-throughput, imaging setup.

We performed grazing-incidence total X-ray scattering (GI-TXS) on an indium tin oxide thin film using a convergent incident beam. This approach enables the acquisition of total scattering profiles up to Q = 21 Å⁻¹, demonstrating the feasibility of laboratory instruments for thin film pair distribution function analysis.

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

We present a state-of-the-art X-ray scattering laboratory within the ITACA.SB Research Infrastructure, enabling multi-scale structural characterization of biological specimens and advanced materials through integrated small- and wide-angle X-ray scattering (SAXS/WAXS) techniques. The platform supports simultaneous SAXS/WAXS acquisition, scanning microscopy, ultra-SAXS and size-exclusion chromatography SAXS measurements, and demonstrates high versatility through applications to complex biological systems, fibers, proteins and micelles.

DISCO is a program capable of calculating the X-ray contrast factor for single- and polycrystalline materials in real time.

We present an improved numerical angle-dependent absorption correction procedure for line-collimated small- and wide-angle X-ray scattering measurements in thin-walled quartz capillaries. The procedure accounts for the constrained illuminated volume, measured primary beam profiles and capillary-wall absorption, enabling physically consistent data reduction and reliable absolute scaling when conventional experimental scalar transmission corrections become unreliable.

Findings are presented on the impact of particle size and solidification history on defect formation 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.

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.

The XSS beamline at PAL-XFEL provides a femtosecond time-resolved Bragg coherent X-ray diffraction imaging setup, optimized for tracking transient lattice dynamics and nanoscale strain fields within single crystals during dynamic processes.

SMAXI, a fully open-source, GPU-accelerated software platform that integrates state-of-the-art machine learning and large language model techniques into a unified workflow for X-ray image analysis is presented. SMAXI simplifies high-throughput data processing workflows and overcomes manual image analysis bottlenecks.

Nonlinear scanning of a compact channel-cut monochromator synchronized with an undulator gap movement system enables fast, high-flux XAFS measurements.

This paper presents a novel Kinoform refractive lens and utilizes Beam Propagation Method (BPM) to simulate the focusing performance of the lens. The results demonstrate that this lens not only enhances the gain and reduces the FWHM, but also shortens the lens length.

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 convolutional neural network 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.

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 a pink X-ray beam, significantly improving computational efficiency. By comparing it with the experimental data from the beamline, the simulation method is consistent with the actual situation.

Single-particle cryo-EM will soon equal the number of yearly entries in the Protein Data Bank from structures determined by X-ray crystallography. Considering the growing outreach of cryo-EM, it is timely to remind and define typical terms important for understanding the underlying fundamental physical concepts and key basics of single-particle cryo-EM and image processing, which are particularly relevant for the expanding cryo-EM community, including for newcomers and scientists joining from related fields.

A novel vacuum-compatible liquid sheet jet nozzle, utilizing a second gas sheath, successfully generates stable aqueous films under 100 nm in thickness, overcoming previous freezing limitations in vacuum environments. This development simplifies operations and is demonstrated to be viable for high-repetition-rate X-ray scattering measurements at X-ray free-electron laser sources, broadening the applications for studying matter in solution.

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 three complementary and hierarchical design principles – valence electron concentration, crystal electric field-induced anisotropy and structural control of magnetic frustration – as primary tools for systematically tuning the magnetic ground states in these compounds.

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 compound is a symmetrical di­aryl­formamidine derivative bearing diisopropyl substituents. The compound contains two independent mol­ecules in the asymmetric unit, one being the zwitterionic and the other the neutral forms of the di­aryl­formamidine derivative. The two mol­ecules are connected by O—H⋯O and N—H⋯N hydrogen-bonding inter­actions within a cyclic assembly.

The title compound, L-iditol, was crystallized from water. It crystallizes in the monoclinic space group P2₁ with one mol­ecule in the asymmetric unit. The mol­ecules are linked by O—H⋯O hydrogen bonds into a three-dimensional network.

The title compound, ethyl α-D-sorboside monohydrate, was prepared by Fischer glycosyl­ation of D-sorbose with ethanol. The crystal structure contains one water mol­ecule per sorboside mol­ecule, and the components are linked by O—H⋯O hydrogen bonds.

The title compound, 2-de­oxy-D-galactitol, was prepared by sodium borohydride reduction of 2-de­oxy-D-galactose and crystallized from water. Its crystal structure contains two crystallographically independent mol­ecules in the asymmetric unit, which are linked by O—H⋯O hydrogen bonds into a three-dimensional network.

In the title salt, the silver(I) ion is coordinated by both neutral 1,3,5-tri­aza-7-phosphaadamantane (PTA) and protonated PTAH⁺ ligands.

The crystal structure of the dibromide salt of metforminium(2+) in space group P2₁/c is compared to that of the dichloride analogue, previously reported in space group P2₁.

The crystal structure of Pb₂O(OH)Br has tetra­gonal symmetry and differs from those of the Cl (ortho­rhom­bic) and I (monoclinic) analogues.