forthcoming articles

We introduce a smooth, invariant representation of the reciprocal lattice that avoids the discontinuities of unit-cell parameterizations, and show it improves machine-learned lattice parameter prediction from powder X-ray diffraction data.

The hemi-pentane solvate of the pincer complex Fe^iPrPCP(CO)(COPr)(NC^tBu) loses solvent in a topotactic reactions resulting in an oriented intergrowth of the hemi-solvate and the non-solvate. The two domains can be considered as polytypes.

The crystal structure of Pb₄Sr₁₄Fe₂₃O₅₂, a phase synthesized in 2006 whose structure remained unsolved so far, has been fully determined by combining three-dimensional electron diffraction with atomic resolution STEM imaging. The study reveals a commensurately modulated sheared structure derived from the parent ferrite Sr₄Fe₆O_13–δ.

Four ionic-liquid-derived hybrid chloride salts containing 1-butyl-3-methyl­imidazolium, [BMIm]⁺, cations and isolated [CdCl₄]²⁻, [SeCl₆]²⁻, [SeCl₆]²⁻, and [BiCl₆]³⁻ anions were structurally characterized, and electronic structure calculations yield calculated band gaps ranging from 2.91 to 4.44 eV.

The structures of a famotidine–copper(II) chloride com­plex and a famotidine propionic acid–cobalt(II) tetra­chloride are reported. These com­pounds have implications in the colorimetric measurements on Paper-Based Analytical Devices (PADs).

Fragment-based active site exploration of urethanases to elucidate polyurethane binding and cleavage

This article presents a systematic structural curation of all deposited GSK3β crystal structures to map its conformational ensemble, revealing eight distinct conformational states.

Crystal structures of SARS-CoV-2 main protease (M^pro) and its complex with PBI-0451 expand the conformational landscape of M^pro and offer structural guidance for the design of M^pro-targeted antiviral drugs.

Cryo-EM analysis of a size-exclusion chromatography fraction initially attributed to an oligomeric form of a recombinant OGFOD1 protein expressed in Escherichia coli instead revealed three endogenous E. coli proteins: ArnA, GTP cyclohydrolase I and glycerol dehydrogenase. The three protein assemblies had comparable predicted hydrodynamic radii, which plausibly explained their partial coelution during size-exclusion chromatography, indicating that rigid, symmetric endogenous complexes can dominate heterogeneous cryo-EM datasets and highlighting the value of systematic analysis of off-target particle populations.

Artificial intelligence (AI)-assisted development can significantly reduce the effort of coding scientific tools and software. At the same time, the approach requires detailed oversight, as well as domain knowledge and codebase expertise. The conditions under which AI assistance is reliable, the kinds of mistakes coding LLMs can make and why expert judgment is necessary are examined through the example of developing a new CIF file parser that focuses particularly on speed of execution.

The crystal structure and Hirshfeld surface analysis of a new three-dimensional erbium(III) coordination polymer based on 2,3,5,6-tetra­bromo­benzene-1,4-di­carboxyl­ate ligand is reported.

In the title salt, proton transfer from the carb­oxy­lic acid to the benzo­thia­zole ring N atom generates a 6-methyl-2,3-di­hydro-1,3-benzo­thia­zol-2-iminium cation and a 3-(1,3-benzo­thia­zol-2-ylsulfan­yl)propano­ate anion. The ions are linked by N—H⋯O hydrogen bonds into R²₂(8) motifs, which are further connected into layers parallel to (100).

In the crystal, the mol­ecules are connected by C—H⋯O inter­actions, creating a three-dimensional framework. The mol­ecules are further connected by C—H⋯π inter­actions, forming layers parallel to the (101) plane.

The crystal structure of the Schiff base compound (E)-5-meth­oxy-2-[(p-tolyl­imino)­meth­yl]phenol is described, highlighting its non-planar mol­ecular conformation and intra­molecular O—H⋯N hydrogen bond. Hirshfeld surface and energy-framework analyses reveal that H⋯H contacts dominate the crystal packing, with dispersion inter­actions contributing significantly to the stabilization of the mol­ecular pairs.

The crystal structure of phenyl­alanine hydro­bromide reveals a hy­dro­gen-bonded bilayer architecture further stabilized by weak C(sp²)—H⋯π inter­actions.

The title ester crystallizes with equal numbers of R and S enanti­omers related by in­ver­sion symmetry. Mol­ecules are linked by inter­molecular O—H⋯O hy­dro­gen bonds to form one-dimensional chains, which are further supported by weak C—H⋯O inter­actions, giving rise to a three-dimensional supra­molecular architecture.

In the title com­pound, the pyrimidine ring angle at the C atom between the N atoms is very wide, whereas the angles at the ring N atoms are narrow. The mol­ecules are linked by N—H⋯N≡C and N—H⋯O=C hy­dro­gen bonds, and by short inter­centroid contacts between pairs of pyrimidine rings.

The reaction of lithium metal with dry N,N-di­methyl­acetamide and N,N-tetra­methyl­urea produced crystals of the lithium N,N-di­methyl­acetoacetamidate and N,N-tetra­methyl­urea produces crystals of the lithium bis-1,2-(N,N-di­methyl­amino)­ethan-1-one-2-olate.

The GloB cupin domain from an unknown biosynthetic gene cluster from Pseudomonas aeruginosa shows similarities with isomerases enzymes.

The production, crystallization and 2.2 Å resolution structure of H. pylori tyrosine-tRNA synthetase are reported.

For the first time, the recombinant core botulinum neurotoxin type A (BoNT/A) expressed in Escherichia coli and nicked in vitro is shown to be structurally identical to native BoNT/A from Clostridium botulinum, enabling direct activity comparison between the recombinant product and the native toxin.

This study proposes a machine learning-based network for gap filling in small-angle scattering and wide-angle diffraction of X-ray patterns, which can reconstruct missing regions in two-dimensional patterns to recover the sample's true structural information.

Spatially resolved texture maps of Ti-6 Al-4 V obtained by texture tomography show strong agreement across independent scans and with EBSD [electron backscatter diffraction] characterization, validating the single-axis reconstruction procedure. The resulting 3D maps reveal sharply textured α-phase domains whose orientations and morphologies reflect the rolled microstructure.

We present NoMoRe, a normal-mode refinement server: a web-based platform for refining lattice-dynamical models against single-crystal X-ray diffraction data.

TorchRef is an open-source PyTorch-based crystallographic refinement framework that exposes all refinable parameters to automatic differentiation, accelerates structure-factor evaluation by about two orders of magnitude on a GPU, and enables novel workflows such as direct refinement against amplitude differences in time-resolved crystallography.

The first experimental observation of grazing-incidence X-ray back-diffraction validates both the dynamical description and a simple geometrical interpretation of its exceptionally large angular dispersion.

SAS_MoCa is an open-source Python package for quantitative analysis of small-angle scattering (SAS) data from large unilamellar vesicles, combining a compositional scattering density profile model of lipid bilayers with a separated form factor description of vesicle size and polydispersity in a Bayesian framework. It yields full posterior parameter distributions, uncertainties and correlations from single SAS curves, enabling reproducible and extensible high-throughput membrane structural characterization.

Dynamical diffraction effects in electron diffraction can now be modelled directly within Olex2–AutoChem using data processed with CrysAlisPro, enabled by a new N-Beam refinement method based on the Bloch-wave formalism. This workflow allows dynamical refinement of integrated rotation electron diffraction intensities, improving structural models and enabling determination of absolute structure in a streamlined, accessible environment.

CView is an open-source, Linux-native crystal structure visualization and analysis program written in Rust with GTK4 and Cairo. It integrates ball-and-stick and coordination-polyhedron rendering, bond-valence-sum analysis against the IUCr bvparm2020 parameter set, powder X-ray diffraction simulation, space-group detection, automatic Bravais classification with Setyawan–Curtarolo high-symmetry k-paths, Voronoi construction of the first Brillouin zone, Miller-index slab generation, CHGCAR charge-density visualization and probe-based void analysis in a single desktop application aimed at the pre- and post-processing of plane-wave density-functional-theory calculations.

A unified multi-scale framework is proposed for the consistent analysis of small-angle X-ray scattering (SAXS) and X-ray diffraction (XRD) in disordered clay minerals, combining morphology, stacking and turbostratic contributions within a single formalism. The approach resolves long-standing inconsistencies in the SAXS–XRD junction and provides a physically interpretable method for extracting structural parameters across multiple length scales.

A compact on-axis microscope installed on the endstation of the macromolecular crystallography beamline BM07 at the ESRF is described. The system combines dual-magnification on-axis sample visualization with on-axis laser injection and fluorescence measurements in back-scattering geometry. Its integration within the beamline control software is presented. The device is intended to support routine sample centring, light-triggered kinetic crystallography and high-pressure crystallography experiments.

A compact pulsed diode-laser excitation platform was implemented at the P11 beamline of PETRA III for steady-state molecular photocrystallography. Post-irradiation single-crystal diffraction measurements on an Fe(II) metallogrid revealed small but correlated structural changes consistent with partial spin-state redistribution, demonstrating a practical route for diode-laser-based photocrystallography at synchrotron beamlines.

A millisecond-resolution QXAFS platform has been established at SSRF BL11B for in situ and operando X-ray absorption studies. The platform demonstrates spectrum acquisition times down to 10 ms for XANES and 16.7 ms for full-range EXAFS, while quantitative analysis of finite-response and statistical limits indicates practically recommended monochromator oscillation frequencies of approximately 4 Hz for full-range EXAFS (∼1000 eV scan window) and approximately 30 Hz for XANES (∼130 eV scan window).

A statistical framework combining angular X-ray cross-correlation analysis, principal component analysis and photon-counting simulations is presented for evaluating the detectability of orientational fluctuations in time-resolved coherent X-ray scattering experiments.

A high-resolution monochromator for the 8.41 keV ¹⁶⁹Tm nuclear resonance is presented enabling nuclear resonant scattering on Tm compounds at PETRA III beamline P01. Hyperfine parameters and phonon densities of states of metallic Tm and Tm₂O₃ are studied.

We show that quantum refinement can be used to improve the interpretation of structures from time-resolved serial crystallography. Examples are shown for bacteriorhodopsin, xylose isomerase and fluoroacetate dehalogenase, leading to better interpretations and improved structures in terms of difference maps, real-space Z-scores and strain energies.

We have developed a comprehensive quantitative methodology for analysing wavelength-resolved neutron transmission spectra and here demonstrate its application to metallic alloys. The approach integrates Monte Carlo simulations, which serve as a digital twin of the experiment, with NCrystal-based least-squares fitting. By using open-source software, this method resolves and quantifies trace element contributions, as demonstrated here for detecting hydrogen-equivalent concentrations below 10 wt p.p.m. in stainless steel.

This study investigates [Cu(im)₂], a zeolitic imidazolate framework (ZIF) originally discovered in the 1960s but widely overlooked, by characterizing its B polymorph with a sodalite topology. By measuring its first gas-adsorption isotherms, we demonstrate that the origins of modern ZIFs lie much earlier than previously recognized.

Three high-resolution catalase structures have been determined by cryoEM, two bacterial and one human. Comparison of the haem and NADPH cofactor binding, water molecules and channel structure between these and previous X-ray crystal structures provides insight into the different features of the structures and the strengths of the methodologies.

A new concept for high-pressure macromolecular crystallography is presented and applied to five diverse proteins.

The title compound was synthesized via a Sonogashira Coupling reaction using cis-[PdCl₂ (PPh₃)₂] and 1 mole % CuI. The two mol­ecules in the unit cell pack utilizing weak inter­molecular hydrogen-bonding inter­actions between carbon H atoms and neighboring oxygen atoms in the methyl benzoate group.

The complex cation, with a conordination environment of the Cu^II atom intermediate between square-pyramidal and trigonal-bipyramidal, crystallizes with a bulky pyrazolato anion and partly disordered solvent molecules.

In the title mol­ecule, the inner C—N—C—C portion is planar and the phenyl ring and azide group are rotated to be well out of this plane. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds plus C—H⋯π(ring) inter­actions form chains of mol­ecules extending along the a-axis direction.

The title chromeno[2,3-d]pyrimidine derivative forms a supra­molecular chain in the crystal.

The title complex, [Ru(C₇H₄N₂)₂(C₁₀H₁₄)(C₃H₉P)] or (p-cym)Ru(C₂-2py)₂(PMe₃), where p-cym = η⁶-1-isopropyl-4-methyl­benzene and C₂-2py = η¹-C-pyridin-2-ylethynide, comprises a pseudo-octa­hedral Ru^II atom with p-cym occupying one face of the octa­hedron and the other face comprised of monodentate PMe₃ and two η¹-C₂-2py ligands. In the crystal, hydrogen bonding involving one nitro­gen donor and one C—H acceptor from each pyridine ring generates dimers propagating along the a-axis direction via supporting C—H⋯π inter­actions.

Crystal structure of an Ni^II–porphyrin-based macrocyclic com­pound with a chloro­form chlathrate.

The Zn^II atom in the title com­plex cation (site symmetry 1) shows a pseudo-octa­hedral coordination by two aqua ligands and two chelating ligands bound through the carbonyl O and pyridyl N atoms, which is consistent with other late first-row transition-metal structures of this ligand with Co^II, Ni^II, and Cu^II.