forthcoming articles

We study the dynamics and entropy of dynamical systems arising from two-dimensional random substitutions, exhibiting both local disorder and global order, as shown by positive topological entropy and the presence of non-trivial pure-point components in the diffraction spectrum.

A new selenite–sulfate compound Ag₄Cu(SeO₃)₂(SO₄), was successfully obtained through a conventional hydro­thermal method. The compound exhibits[adopts a] layered structure comprised of 1D chains in the bc plane[This is not consistent with the abstract. Please check which is correct and revise accordingly]. [would be better if the direction was specified].

The study of the mineral eveslogite reveals a unique structure based upon two types of nanoscopic heterosilicate-based tubules.

Thermoelastic properties and equation-of-state parameters of 16 organic energetic molecular crystals are systematically compiled and compared from temperature- and pressure-dependent crystallographic data. The analysis highlights anisotropic thermal expansion and compressibility and identifies structural factors governing the mechanical response of these molecular crystals.

The crystal structure of a key inter­mediate for Elagolix synthesis was determined and systematically investigated. Structural analysis indicates that the mol­ecule adopts a noticeably twisted `V'-shaped conformation. Weak inter­action analyses and 3D energy frameworks demonstrate that the supra­molecular network is co-operatively maintained by classical N—H⋯O hy­dro­gen bonds and predominant inter­molecular dispersion forces.

Two cocrystals of trans-Ni^II(hfac)₂(H₂O)₂ con­taining cocrystallized water or 1,2-di­meth­oxy­ben­zene were characterized by single-crystal X-ray diffraction. The hy­dro­gen-bonding networks in each cocrystal were com­pared to previously reported structures, revealing that Ni^II(hfac)₂(H₂O)₂ is capable of forming a variety of hy­dro­gen-bond network motifs depending on the nature of the coformers in the crystal structure. Cocrystallization of 1,2-di­meth­oxy­ben­zene was found to inhibit the formation of extended hy­dro­gen-bond networks.

The title Schiff base com­pound was synthesized by the reaction of 4-(benz­yloxy)-2-hy­droxy­benzaldehyde and 2,4-di­meth­oxy­aniline in a 1:1 ratio. In the crystal, there are two independent mol­ecules in the asymmetric unit and both mol­ecules were refined as having a mixture of the imino–phenol and iminio–phenolate tautomeric forms. The com­pound exhibits significant inhibition properties.

With checkCIF the IUCr has created a unique platform for the validation and archiving of the result of a small-mol­ecule crystal structure study.

Software for a multipurpose hardware board enables flexible scanning with a ready acquisition and processing pipeline to implement 4D-STEM electron tomography.

Affinity-functionalized and engineered cryo-EM supports are transforming specimen preparation by enabling on-grid enrichment and improved recovery of challenging biological assemblies. This review provides a critical assessment of current platforms, emerging technologies, and the remaining challenges that must be addressed to establish affinity-based specimen preparation as a routine component of cryo-EM workflows.

To facilitate structure-based drug development, XFEL sources are of paramount interest. Here, we analyse the feasibility and data quality of SFX compound screening at Linac Coherent Light Source and compare it with PETRA III synchrotron experiments. For one Lassa virus model protein, we determined new crystal structures with two inhibitors.

Auto-Rickshaw is an example of practical, decision-driven automated macromolecular structure determination from crystallographic diffraction data. This review traces its development at the EMBL Hamburg/DESY beamline environment, where rapid validation of diffraction experiments was essential, through its expansion into a general platform for automated structure solution and its continuing relevance to beamline automation.

Protein structures determined by serial femtosecond crystallography are indistinguishable when measured with 3 and 10 fs X-ray pulses, indicating no structural benefit from further shortening the pulse duration under the studied conditions.

The asymmetric unit of the title uranyl complex, [U(C₅H₇O₂)₂O₂(C₅H₄Cl₂N₂)]·0.5CH₃OH or [UO₂(acac)₂(4-amino-3,5-di­chloro­pyridine)]·0.5CH₃OH, contains two crystallographically independent uran­yl(VI) complex mol­ecules and one methanol solvent mol­ecule. Each U^VI atom adopts a UNO₆ penta­gonal–bipyramidal coordination geometry, in which two uranyl O atoms occupy the axial positions, whereas four O atoms from two chelating bidentate acac ligands and one N atom from a 4-amino-3,5-di­chloro­pyridine ligand define the equatorial plane. In the crystal, the methanol solvent mol­ecule is linked to the amino group in the coordinated ligand by an inter­molecular N—H⋯O hydrogen bond, which is likely to contribute to the low-symmetry crystal arrangement.

In the title compound, the dihedral angle between the aromatic rings is 77.78 (8)°. In the crystal, the mol­ecules are linked into zigzag ribbons propagating along the [210] direction by pairwise O—H⋯O hydrogen bonds through their two carb­oxy­lic acid groups to generate centrosymmetric R²₂(8) dimers in each case. In addition, mol­ecules are connected via pairwise N—H⋯π inter­actions between the NH groups and the fluoro­benzene rings.

A (meth­oxy­meth­yl)-substituted 1,2,4,5-tetra­zine was treated with BBr₃ to obtain both the (hy­droxy­meth­yl)- and (bromo­meth­yl)-substituted 1,2,4,5-tetra­zine; all three compounds were characterized by single-crystal X-ray diffraction measurements, which revealed the formation of inter­molecular π–π stacks for all tetra­zines, as well as hydrogen-bonded dimers of the tetra­zine alcohol.

The title mol­ecule is present in its 3-imino-3H-isoindol-1-amine tautomeric form. In the crystal, inter­molecular N—H⋯N hydrogen bonds lead to the formation of infinite chains propagating parallel to [001].

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.

The high-resolution structure of the T. aurantiacus xylanase TaXyn10 expressed in E. coli shows that recombinant production combined with split-intein-based purification recovers the native fold of TaXyn10 and permits the formation of an N-terminal pyroglutamate. These results demonstrate that this approach can enable recombinant proteins to adopt their native mature state in E. coli, including physiologically relevant post-translational modifications such as N-terminal pyroglutamate formation.

We report the crystal structure of mJuniper, a rapidly maturing cyan fluorescent protein.

The crystal structure of the catalytic domain of E. coli dihydrolipoamide succinyltransferase in space group F432 identifies a sulfate-compatible intratrimeric junction associated with Lys196 and α1-helix positioning near the active-site pocket.

The crystal structure of H. pylori MurI is reported at 1.43 Å resolution.

The crystal structure of a putative BLF1-like deamidase from Methylomonas sp. Kb3 reveals conservation of the catalytic cysteine–histidine dyad despite extensive sequence variation. These findings expand the diversity of BLF1-like deamidases and provide a structural framework for understanding their evolution and potential functions.

An automated workflow, PolymCrystRefine, has been developed for polymer crystal structure refinement from fiber diffraction data, combining joint force-field and intensity-gradient optimization, an ROI-based data exploitation scheme, and a genetic algorithm guided by fiber-specific constraints.

Incorporating molecular intensity gradients into an iterative projection algorithm enables model-free electron-density reconstruction even for low-solvent macromolecular crystals.

Sodium-free borosilicate glass thin films synthesized from di­phenyl­borosiloxane exhibit enhanced hydro­phobicity, offering a promising solution for durable surface modification of neutron experimental tools.

A grazing-incidence platform has been commissioned at the very small angle neutron scattering instrument of the China Spallation Neutron Source, with accessible length scales covering three orders of magnitude. The functions of this platform are validated by its ability to distinguish the in-plane assembly patterns of colloidal thin films fabricated by different coating techniques, and composed of structures with sizes ranging from 100 nm to several micrometres.

Experimental measurement of partial atomic charge using standard crystallographic data is accessible to a wide range of experimental practitioners of single-crystal X-ray diffraction without the need for high-angle data or specialized software.

Jungfraujoch is a single-node FPGA–GPU server that enables 38 GB s⁻¹ real-time crystallography data acquisition using the PSI JUNGFRAU 9M detector at 2 kHz, with simultaneous on-the-fly processing, spot finding and indexing, and optional adaptive data reduction during continuous data streaming.

This work introduces a deterministic methodology for segmenting individual grain contributions from complex high-density Laue microdiffraction datasets by leveraging spatial correlations and clustering of peak appearance maps.

Time-resolved small-angle neutron scattering with rapid contrast variation enables direct non-invasive measurement of water permeation kinetics and membrane structure under iso-osmotic conditions for lipid membranes.

An open-source program for the calculation and visualization of polarization-derived properties of crystalline material is described, alongside the integration of a polarizing image sensor into a home-built high-throughput imaging setup.

This paper presents a machine-learning-based approach for early fault detection in vacuum ion pumps at European XFEL by analyzing pressure data to detect fault precursors. The developed method enables predictive maintenance, reducing unplanned downtime and improving operational reliability.

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.

A particle swarm optimization–based automated two-mirror alignment method was developed to restore high-flux beams in approximately 5 min, and its 15-month deployment demonstrated its robustness and reliability.

This study presents systematic measurements and rigorous coupled-wave analysis of relative and absolute diffraction efficiencies for sub-15 nm soft X-ray Fresnel zone plates. By decoupling intrinsic optical performance from practical beamline transmission losses, this work establishes a highly reliable metrology framework to support the development of next-generation high-resolution synchrotron optics.

We present the results of testing 92 prototypes of a capacitor-based burn-through monitor at the LCLS XCS and XPP endstations. We quantify the beam energy density thresholds required to induce a detectable high-voltage electrical short prior to complete burn-through and demonstrate the reliability of this scalable, low-cost solution for machine and personnel protection at high-power light sources.

A shaped electrode design for lithium niobate adaptive X-ray mirrors connects actuator degrees of freedom to specific polynomial orders, enabling general shape control and the correction of defocus, coma and fourth-order aberrations with a limited number of inputs.

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.

We address the challenge of solving ab initio crystal structures from X-ray powder diffraction (XRPD) data acquired from nanomaterials. Our approach employs artificial intelligence to pre-process XRPD profiles with the aim of recovering information lost by lack of crystalline order.

New tools implemented in CCTBX and Phenix allow the calculation of variable-resolution maps through a sum of finite-resolution atomic images expressed as analytic functions of all atomic parameters, along with their associated local resolution.

An advanced X-ray excited optical luminescence experimental probe has been developed and commissioned at the BM08-XAFS/XRF beamline, SESAME. The setup is now available to users for measuring emission spectra and performing hyperspectral mapping of a wide range of optical materials over the 200–950 nm spectral range, under monochromatic X-ray beam and laser (UV–Vis/NIR) excitation.

The crystal structure of a β-carboline, C₂₆H₂₀N₂O₄S, synthesized via 2 + 2+2-cyclo­addition to an alkynylynamide, is presented.

The propeller-like title complex packs with overlapping cyano groups to form a grid with a significant void volume.

The complete mol­ecule of the title compound, which was prepared via a Horner olefination, is generated by a crystallographic centre of symmetry. Whereas the terminal cyano­stilbene units are almost planar, the central dioctoxybenzene unit is substanti­ally tilted, which limits conjugation. van der Waals forces between the alkyl chains connect the mol­ecules, arranged in layers lying parallel to the ac plane.