forthcoming articles

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.

This study introduces and validates a novel methodological paradigm that transforms extended X-ray absorption fine structure (EXAFS) spectroscopy from a complementary local probe into a primary, stand-alone tool for determining complete crystal structures.

Open Science is the movement to make scientific research, the data and their dissemination available to any member of an inquiring society, from professionals to citizens, irrespective of their economic situation. The IUCr provides fully open educational resources to Global South and Global North readers and authors.

We describe a coformer selection tool that uses knowledge of functional group interactions found in the Cambridge Structural Database to quickly identify complementary molecules to the target.

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.

Two new high-pressure polymorphs of sodium carbonate, epsilon and epsilon-II, are observed in in situ single-crystal and large-volume press experiments. By integrating these results with phase-transition data over a broad pressure–temperature range, we refine the Na₂CO₃ phase diagram, revealing expanded stability fields for both the incommensurate γ phase and the ɛ polymorph at mantle-relevant conditions.

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.

Seven new crystal structures of 3,6-bis­(pyridin-2-yl)- and 3,6-bis­(pyridin-4-yl)-1,2,4,5-tetra­zine with halogen- and hy­dro­gen-bond donors reveal how pyridyl orientation and donor type govern supra­molecular assembly, producing hy­dro­gen-bonded triads and chains. Variations in pyridine-to-tetra­zine dihedral angles, stacking, and donor inter­actions highlight the tunability of these tetra­zines for directing crystal packing and noncovalent inter­actions in designed materials.

Two chiral coordination polymers based on a new lactic acid derivative ligand show efficient transfer from central chirality to helical chirality and exhibit notable SHG responses.

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.

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.

Small but measurable changes in the coordination geometry of LPMO Cu active site are revealed by X-ray crystallography, providing structural insight into their catalytic flexibility.

Abstract A structure of the flavin-dependent single-component tryptophan halogenase AetF bound to the non-native tricyclic substrate tryptoline reveals a binding pose analogous to l-tryptophan that directs C6-first halogenation. Product analysis identifies 6,8-dibromotryptoline as the final product.

Monte Carlo simulations of neutron protein diffraction experiments provide useful data that models neutrons interacting with instrument components, as well as the crystal diffraction itself. These data can be applied to instrument development, such as the commissioning of the NMX Macromolecular Diffractometer at ESS.

Human malate dehydrogenase forms a transient complex with citrate synthase.

The reaction of pypyrBr [3-bromo-6-(1H-pyrazol-1-yl)pyridazine] with Re(CO)₅Cl in refluxing toluene leads to fac-[(κ²-N,N-pypyrBr)Re(CO)₃Cl] in a 48% yield. Crystallization leads to a 1:1 di­methyl­formamide solvate, with hydrogen bonding between the dmf mol­ecule and the pyrazolylriridazine fragment on the octa­hedral [(pypyrBr)Re(CO)₃Cl] mol­ecule.

In the title mol­ecule, the dihedral angles between the central carbonyl­phenyl and adjacent perfluoro­phen­oxy and (tetra­dec­yloxy)benzoate rings are 74.19 (2) and 67.86 (2)°, respectively and the tetra­decyl chain adopts an extended conformation. In the crystal, the mol­ecules are linked by C—H⋯O and C—H⋯F hydrogen bonds, forming C(7) and C(10) chains, respectively, both running infinitely along [010].

In the title mol­ecule, the imidazolidine ring is slightly non-planar and the 4-fluoro­phenyl­acetamide substituent extends up and out from the mean plane of this ring. In the crystal, inversion-related N—H⋯O hydrogen bonds form dimers, which are connected into layers parallel to the bc plane by additional N—H⋯O hydrogen bonds. The layers pack along the a-axis direction with normal van der Waals contacts. A Hirshfeld surface analysis was performed.

The title compound, C₁₀H₁₄N₃OBr, crystallizes in the monoclinic system (space group P2₁/c, Z = 4) with the mol­ecule exhibiting approximate C_S point-group symmetry.

In the title mol­ecule, the dihedral angle between the mean plane of the phenyl ring and that defined by the ipso-C—NH—(C=O)—CH₂— unit is 66.59 (11)°. In the crystal, N—H⋯O hydrogen bonds and C—H⋯π(ring) inter­actions form chains extending along the b-axis direction. A Hirshfeld surface analysis showed H⋯H contacts to constitute nearly 70% of the inter­molecular contacts in the crystal.

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 sub-pixel 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.

The temperature evolution of the high-harmonics 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.

Bonse–Hart USANS measurements are often limited by counting statistics. By taking advantage of the smooth variation of I(Q) with Q, we show that Gaussian-process-based inference can recover the main structural features of the scattering profile from lower-count data and can identify when further counting no longer improves precision because instrument discretization becomes limiting.

Structural and magnetic ordering in a ferrofluid consisting of hard magnetic SrFe₁₂O₁₉ nanoplatelets is studied by polarized small-angle neutron scattering in magnetic fields up to 1000 Oe. The results reveal consecutive and reversible transitions of the isotropically disordered phase existing at H < 20 Oe into a 1D-nematic columnar structure at 20 < H < 250 Oe, followed by rearrangement to smectic-like lateral ordering with collinear magnetization in neighboring columns above H = 250 Oe.

A non-iterative analytical framework based on truncated Abel inversion is developed for desmearing slit-geometry ultra-small-angle neutron scattering data. The method directly relates measured and intrinsic intensities without iterative or empirical corrections, and achieves accurate and stable recovery of scattering profiles. Application to polymer-blend data demonstrates smooth continuity with small-angle neutron scattering measurements, enabling rigorous and model-independent data integration.

The purpose of this study was to develop a novel machine learning integrated framework for predicting the crystallization kinetics of amorphous drugs doped with low-concentration polymer. Several critical features influencing crystallization of amorphous solid dispersions were identified, encompassing active pharmaceutical ingredient related molecular descriptors and polymer-specific properties.

NeuDiff Agent accelerates the TOPAZ single-crystal neutron diffraction workflow at the Spallation Neutron Source from measured data to a structure suitable for publication through governed tool execution, auditable provenance and checkCIF assessment.

X-ray reflectometry is accelerated to 213 µs net exposure time using galvanometer scanning, which enables unprecedented temporal resolution for studying dynamic thin-film processes.

We present a model-independent approach based on the Shannon sampling theorem to retrieve key structural parameters of proteins and core–shell micelles directly from small-angle X-ray scattering (SAXS) profiles. By bypassing the pair distribution function, the method overcomes q-truncation artifacts and provides reliable mass, size and aggregation number estimates even from noisy laboratory data. This formalism enables fast, robust and high-throughput analysis for both in situ and operando experiments.

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.

A high-throughput and automated experimental workflow for synchrotron X-ray micro-computed tomography is demonstrated. The system integrates automated robotic sample exchange and data acquisition, enabling large-scale and data-driven research.

This article shows the evolution of hierarchical phase-contrast tomography (HiP-CT) from its origins at the BM05 beamline to its transition to BM18 (ESRF-EBS). The novel hardware and scanning approach developments resulted in significantly improved data quality, resolution, sensitivity and speed. The case of whole adult brain imaging is presented to demonstrate the current possibilities of full-organ imaging with local micrometre resolution using HiP-CT.

We present a unified analytical framework for Mössbauer synchrotron and X-ray free-electron laser sources that provides exact, rotationally invariant expressions for resonance energies and transition probabilities in mixed magnetic dipole–electric quadrupole interactions without Hamiltonian diagonalization. The invariant formalism enables efficient modeling and quantitative identifiability analysis, demonstrating that polarization control—especially orthogonal linear polarizations—significantly enhances the determination of hyperfine parameters in complex materials.

The performance evaluation and improvement of an X-ray ionization beam position monitor for soft X-ray free-electron lasers is presented.

The characterization of a silicon carbide free-standing membrane resistive detector for spot-size-independent X-ray beam position monitoring in transmission is presented.

Two recent cryogenic electron microscopy (cryoEM) structures provide a unique opportunity to compare a bacteriophage and a bacteriocin targeted at the same host. CryoEM reveals the most detailed view of contractile injection systems interacting with Clostridioides difficile.

This article establishes the feasibility of time-resolved microcrystal electron diffraction by using a microfluidic mixing device to deposit microcrystals onto electron microscopy grids during plunge-freezing. The resulting vitrified crystals were of sufficient quality to solve a model protein structure.

High-resolution cryoEM structures of MAT enzyme complexes help to explain why MATα1 selectively forms a stable complex with MATβ²V1 but not with MATβ²V2, despite sharing high sequence and structural identity with MATα2.

Our studies show that cryo-EM structure-guided optimization to eliminate the off-target liability of CB-5083 yields a potent and selective inhibitor of the AAA ATPase VCP/p97, a cancer target.

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

The title compound crystallizes with one neutral Ru^II species, one cationic Ru^II species and a BF₄⁻ counter-ion in the asymmetric unit. Both Ru^II centres adopt the expected piano-stool geometry, with the η⁶-p-cymene ligand forming the seat and the chlorido and bidentate amino-alcohol-derived ligands occupying the remaining coordination sites.