forthcoming articles

The paper presents a parsimonious structure model for the icosahedral Cd_5.7Yb quasicrystal. It employs only spherical and elliptical occupation domains, which significantly decreases the number of parameters and the required calculation effort. Still, the model describes the characteristic structural features with considerable accuracy.

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.

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.

Single-crystal X-ray diffuse scattering combined with Monte Carlo simulations and 3D-ΔPDF analysis reveals complex short-range order in mannardite, involving coupled Ba–Ba interactions within and between tunnels and framework relaxation.

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.

The crystal structures of eight salt forms of the carboxyl­ate-functionalized monoazo dye Mordant Orange 1 are pre­sent­ed and discussed, primarily in terms of their coordination behaviour.

A new heteroanionic rare-earth chloro­silicate, Pr₃Cl₅[SiO₄], was synthesized by a self-flux-assisted high-tem­per­a­ture reaction. Single-crystal X-ray diffraction shows that it crystallizes in the ortho­rhom­bic space group Pnma and contains orientationally disordered discrete [SiO₄]⁴⁻ tetra­hedra within a three-dimensional Pr–Cl/O framework. Electronic structure calculations indicate a wide indirect band gap of ∼4.53 eV, with bonding dominated by strong Si—O inter­actions.

The tendency for alkaloid–flavonoid co­crys­tal formation is found to be markedly different for theo­phyl­line (Tph) com­pared to its 8-halo analogues. Through screening with 13 common flavonoids, Tph is found to form co­crys­tals with six flavonoids, whereas 8-Cl-Tph and 8-Br-Tph each form co­crys­tals with just two, myricetin and kaempferol. The weakening of the alkaloid N9 atom as a hy­dro­gen-bond acceptor towards the hy­dro­gen-bond-donor-rich flavonoids may play a role in this differing tendency.

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.

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

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.

In the title salt, the cation is almost planar, implying significant conjugation of the lone pair of the secondary amino group N atom with the aromatic ring system. In the extended structure, N—H⋯O and C—H⋯O hydrogen bonds link the components into infinite chains of alternating cations and anions propagating along the b-axis direction.

A striking color change from orange to yellow is observed in crystals of two N-alkyl derivatives of 2-meth­oxy-5-nitro­aniline. The orange compound has a sterically unencumbered 4-methyl­benzyl group and the yellow compound the more sterically demanding tri­phenyl­methyl group. The crystal structures are used to rationalize a charge transfer color center in the former compound, which is less favorable in the latter.

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.

We report the 1.46 Å resolution crystal structure of L. pneumophila GH15 glycosidase effector LegY, a single-domain protein with a canonical (α/α)₆-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.

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. The study demonstrates consistency between scale factors derived from Bragg refinements and from spherical integration of the total scattering signal against a theoretical baseline. This convergence enables reliable extraction of Bragg and diffuse components from the same dataset, paving the way for structural refinements that simultaneously fit both contributions.

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

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.

In situ small-angle X-ray scattering (SAXS) and powder X-ray diffraction (XRD) studies, combined with density functional theory (DFT), are used to gain new insights into the variable structure and ordering of a 1-D coordination polymer under different gas pressure conditions. It is demonstrated how DFT calculations can elucidate SAXS and XRD studies of variable or uncertain structures when unambiguous single-crystal XRD determinations cannot be fully realized.

The mmCIF Validator provides real-time automated validation of mmCIFs against a valid PDBx/mmCIF dictionary, available as both a Visual Studio Code extension and a standalone Python script for integration into automated workflows.

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.

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 has been 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.

Crystal Engineering, the designed synthesis of functional molecular solids, is poised as a major branch of research in crystallography and chemistry. The centrality of this disciple is illustrated in this lead article.

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. 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.

Refinement of the crystal structure of UOs₂ was performed for the first time by using single-crystal X-ray diffraction data, which allowed the refinement of all U^ij terms of the displacement parameters.

Two molecules with slightly different five-coordinate Cu^II atoms are present in the asymmetric unit of thetitle complex.