forthcoming articles

We show that most crystal structures found in nature correspond to symmetric or supersymmetric nets, which are tolerable (tessellate). Remarkably, we find only one reported structure based on a symmetric net that is decussate (untileable)

This review treats the role of the Lorentz factor in quantitative analysis of X-ray diffraction data. The origin of the Lorentz factor, its derivation and practical implementations for a variety of modern X-ray diffraction methods are discussed.

A small protein structure has been successfully solved by the single-atom R1 method after accounting for the hidden solvent diffraction effects.

The 2D faces of the Voronoi cell of the lattice A₄* are of two types: regular hexagons and squares in 4D, but project into two types of hexagons and two types of rhombuses with edges of two lengths in proportion to the golden ratio.

For the first time, the structural response to pressure of a verdazyl radical crystal has been studied. Computational modelling revealed changes in electronic and magnetic properties as a result of a structural phase transition.

The anisotropic thermal expansion of nickel orthovanadate is examined in detail for the first time, focusing on bond lengths, bond angles, polyhedra volume and distortion.

A homopolyatomic bis­muth cluster com­pound, Bi₈[AlBr₄]₂ was successfully syn­the­sized through a one-pot reaction in a Lewis acidic ionic liquid (LAIL) reaction media, and its crystal structure was characterized via single-crystal X-ray diffraction. The electronic structure investigation reveals that the com­pound exhibits semiconducting behavior with a wide direct band gap of 1.51 eV.

Over 2000 previously unpublished crystal structures have been deposited in the Cambridge Structural Database as CSD Communications in a project to make the results of public funding available to the scientific community.

This article describes best practices for `zero Kelvin' energy calculations on mol­ecular crystals and is targeted for non-experts who would like to perform their own calculations or assess the accuracy and validity of such calculations reported in the scientific literature.

Crystals from a tetra­substituted 1H-imid­a­zole were obtained and theoretical calculations were carried out to determine electronic and structural properties. Weak inter­actions define the crystal packing in this sterically demanding com­pound. The nitro groups play a key role by their influence on the polarization of the mol­ecule.

The characterization and description of the crystal structures of new halogenated cou­marin derivatives and their nickel(II) com­plexes are reported alongside their anti­cancer activity.

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 8 alphanumeric characters in lower case (e.g., pdb_1000axyz). A Beta version of the PDB Archive (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.

The crystal structure of Streptomyces avermitilis endo-β-1,6-galactanase Sa16Gal30A belonging to GH30 subfamily 5 reveals the first structural framework for endo-β-1,6-galactanase. The β-1,6-galactobiose-bound complex identifies the catalytic subsites and a distal secondary sugar-binding site, providing insight into β-1,6-galactan recognition.

The 2-amino-pyridine moiety of KPT-7523 binds PAK4 and NAMPT, enabling a versatile design for multi-target cancer therapy.

The open and closed lid conformational states of class C sortase (SrtC), which catalyzes the polymerization of endocarditis and biofilm-associated pili (Ebp) in Enterococcus faecalis, were captured in a single crystal. Communication between the flexible lid and the dynamic active-site (β7–β8) loop, along with their synchronized motions, regulates access to the active site for primary and secondary substrate binding.

We present a new formulation of protein flexibility and learn protein motions from sparse experimental data

SURFER performs automated segmentation of contextual membrane and membrane-mimic density in cryo-EM maps to enable robust separation of macromolecular signal from surrounding detergent or lipid-membrane features. It is conveniently distributed as a plugin for UCSF ChimeraX, allowing interactive application within standard map-visualization workflows.

The crystal structure of the (1R,2S,5R) diastereomer of acoltremon has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques.

The previously unknown 1:3 complex of iso­propyl­stannate(IV) iodide, ⁱPrSnI₃, and pyridine N-oxide, PyNO, partially decomposes upon prolonged storage in deutero­chloro­form, forming a novel mixed-valent organic–inorganic tin(IV) and tin(II) compound. Both compounds exhibit an ionic structure and contain an octa­hedral [ⁱPrSnI₂(pyNO)₃] ⁺ ion, in which the three Lewis base mol­ecules are arranged in a facial configuration and the two iodine atoms are in a cis position, whilst charge balancing is ensured in the first compound by an isolated iodide ion and in the second by a tri­iodido­stannate(II) ion, [SnI₃]⁻, which is linked via tetrel bonds to one-dimensional chains.

The mol­ecular conformation of the title compound is consolidated by intra­molecular C—H⋯S inter­actions, which form an S(6) ring. The mol­ecules are linked in the crystal by C—H⋯F inter­actions into a three-dimensional network.

A binuclear cobalt(II) complex assembled from 1,10-phenanthroline and 4-nitro­phthalate ligands features carboxyl­ate-bridged metal centres in distorted octa­hedral coordination environments. The crystal packing is further consolidated by O—H⋯O hydrogen bonds and aromatic π–π stacking inter­actions, resulting in a three-dimensional supra­molecular network.

The crystal structures of fisetin dihydrate and luteolin monohydrate, obtained from ethanol-water mixtures, were determined by single-crystal X-ray diffraction.

We report the 1.43 Ã… crystal structure of Legionella pneumophila GH15 glycosidase effector LegY, a single-domain protein with a canonical (α/α)â'†-barrel catalytic domain that is structurally and phylogenetically highly similar to fungal glucoamylases, and identify its conserved catalytic residues Glu206 and Glu405 that support a GH15-characteristic single-displacement catalytic mechanism; these findings provide pioneering structural and evolutionary insights into LegY, laying a foundation for understanding its role in L. pneumophila infection and the evolutionary dynamics of GH15 family enzymes.

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.

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.

We demonstrate a Fisher information-based strategy for optimising the solid substrate structure in polarised neutron reflectometry experiments on soft-matter samples. The approach identifies magnetic reference layer designs that improve experimentally accessible information and provides a general framework for more efficient reflectometry experiment planning.

Temperature-dependent single-crystal X-ray, powder X-ray and neutron diffraction measurements reveal the thermal expansion behavior of FeWO₄ from 2 to 1123 K. Significant differences between natural ferberite and a FeWO₄:₂WO₆ composite highlight the influence of multiphase and microstructural effects on derived thermoelastic parameters.

XRD-Rust is a Rust-accelerated reimplementation of the computational core of the pymatgen powder X-ray diffraction calculator that preserves full Python workflow compatibility while significantly improving performance for large-scale simulations. Benchmarks on large crystallographic databases show average speedups of 4–6× and peak gains of up to 719×, enabling efficient high-throughput dataset generation and faster interactive diffraction analysis.

This article presents the design, installation and first experimental testing of a novel prototype target–moderator–reflector (TMR) assembly for a compact accelerator-driven neutron source (CANS) driven by a 35 MeV electron beam.

Molecular crystal diffraction with a highly focused X-ray beam decouples crystal morphology and molecular structure by measuring magnified topographs from every reflection.

A quantitative comparison between pink-beam and monochromatic dark-field X-ray microscopy (DFXM) shows that pink-beam DFXM offers up to two orders of magnitude higher flux and improved signal-to-noise ratio for time-resolved imaging, at the expense of an approximately tenfold loss in angular resolution. The results establish performance criteria and experimental strategies for optimizing pink-beam DFXM in studies of microstructure and strain evolution in crystalline materials.

The structure and composition of metastable (N×H)-polytypes, N ∈ {3, 4, 5, 6, 7}, belonging to the family of La₂WO₆-related tungstates, are revealed by means of a La–O–W ternary convex hull construction based on density functional theory.

The temperature evolution of the high-harmonic incommensurate magnetic ordering of Dy³⁺ in DyFeO₃ orthoferrite is compared with the literature results on the soliton lattice of TbFeO₃ observed in an external magnetic field.

A new example for coherent multiple scattering is presented that confirms the Teubner–Strey model with its surface scattering for porous materials.

Explaining synchrotron radiation properties often requires using the speed of light with respect to a moving object like a detector, which may not be the invariant c. This surprising fact also leads to a rarely explored link between relativity and quantum mechanics.

We introduce a method combining structured illumination with grazing-incidence X-ray scattering and computational imaging to resolve local structural details. Demonstrated on an organic semiconductor thin film, this method captures local features without sample rotation, enabling detailed analysis of material properties critical for advanced material design.

We demonstrate a fast, robust, and sensor-free approach to X-ray Speckle Tracking that enables shot-to-shot wavefront characterization at high-repetition-rate X-ray Free Electron Lasers. Our measurements reveal a hierarchy of wavefront fluctuations indicative of instabilities in the accelerator and beamline optics at the European XFEL.

For the first time an iron metal flame was mapped by in situ X-ray absorption spectroscopy. Strong gradients in oxidation state and phase composition across the metallic core and the flame front were found with FeO peaking at the visible flame front and Fe₃O₄ forming further beyond.

A new endstation for soft X-ray absorption spectroscopy in liquid environments has been installed at the BACH beamline of Elettra Sincrotrone, Trieste. The setup includes upgraded and newly developed cells for a range of soft-X-ray experiments at solid/liquid interfaces, including studies on battery materials.

Advanced synchrotron radiation-based imaging and spectroscopic techniques were used to investigate the distribution and nature of mercury in numismatic artifacts, with a particular focus on its role in historical counterfeiting practices.

We present the analytic equations for a new grazing-incidence mirror surface, a sagittal collimating diaboloid, and illustrate its advantages for higher-throughput soft X-ray spectrometer design.

We present an integrated sample preparation workflow that combines photocaged ligand activation and controlled triggering, coupled with rapid vitrification to enable time-resolved cryoET studies on bacterial chemotaxis at millisecond timescales.

Analysis of SARS-CoV-2 spike protein heterogeneity using cryo-EM data reveals cooperativity between receptor-binding domains.

The crystal structure of C₁₉H₂₆N₂O₂⁺·Cl⁻, an inter­mediate in the synthesis of the selective κ-opioid receptor agonist U50,488, is reported. The compound crystallizes with both (S,S)- and (R,R)-enanti­omers in the unit cell. In the crystal, the chloride ion facilitates the formation of enanti­omeric pairs through N—H⋯Cl hydrogen bonds.