forthcoming articles

The structure of the α-helix is determined by a helical substructure of the 4D tube polytope with the symmetry group ±[O×D₂₀]; this substructure has a screw axis 40/11 with the angle of rotation of 99°. This polytope belongs to the family of tube polytopes with the starting groups ±1/2[O×C_2n], which determine the screw axes of the α-helices included in superhelices.

The phase transitions in Sr₃Sn₂O₇ are studied crystallographically, illustrating both the hybrid improper ferroelectric mechanism that acts in this material and the varying response of the symmetry-breaking degrees of freedom with pressure and temperature.

Six 5,5-di­methyl­hy­dan­toin derivatives were investigated towards the search for structural features responsible for affinity for α₁-adrenoreceptors. Compounds with higher activity prefer an extended conformation, which leads to larger distances between the end aromatic rings, while for com­pounds with lower affinity, the distances between the end aromatic rings are shorter.

A theoretical candidate for a new Ni oxide superconductor, Sr₃Ni₂O₅Cl₂, has been synthesized for the first time under high-pressure conditions (10 GPa and 1673 K). While it adopts the tetra­gonal Ruddlesden–Popper phase structure predicted by theoretical calculations, resistance measurements revealed no superconductivity down to 2 K under pressures up to 24 GPa.

P113 is a membrane-anchored protein in Plasmodium falciparum that stabilizes the RH5 complex, facilitating erythrocyte invasion by interacting with the host receptor basigin. The helical-rich domain of P113 (residues 311–679) was crystallized, revealing a predominantly α-helical structure with two 4-helix bundles and a disordered connecting region.

The extended structure features short halogen⋯oxygen contacts [Cl⋯O = 2.991 (3), Br⋯O = 3.139 (2) Å], forming mol­ecular sheets lying parallel to (101).

This study reports the co-crystallization of piperine with peroxisome proliferator-activated receptor gamma (PPARγ) ligand-binding domain, providing detailed insights into the piperine binding position and interactions with specific amino acids within the receptor. X-ray crystallographic analysis of the co-crystal structure revealed that piperine binds in the ligand-binding pocket of PPARγ via hydrogen-bonding and hydrophobic interactions, suggesting that it plays a role as a partial agonist or antagonist and thereby holds promise as a natural alternative to synthetic PPARγ modulators.

We report the structure of M. tuberculosis isoprenyl diphosphate synthase Rv2173 in three forms, including two with substrate (isoprenyl diphosphate and dimethylallyl diphosphate) occupying the allylic substrate site in different binding poses, with different numbers of metal ions bound. The homodimeric structures possess a canonical all-α-helical trans-isoprenyl diphosphate synthase fold, which supports small but significant differences, notably in the ordering of the C-terminus that closes the active site.

High-throughput protein crystallography is used at the heart of a pipeline to accelerate the discovery of bioactive natural products by capturing hits directly from unpurified biota samples using protein crystals.

Structure factors of randomly packed disks in 2D equivalent to parallel cylinders are given as a function of area fraction. This structure factor can interpret scattering features from densely packed fibrous systems.

Using the deep learning method to achieve the space group prediction consistent highly with extinction laws. The trained model presents a much stronger generalization capability than the reported models before.

This study investigated how comonomer species and content affect strain-induced density fluctuations in linear low-density polyethyl­ene. It was found that increased spatial homogeneity before stretching, influenced by the type and amount of comonomer, suppressed the strength of density fluctuation induction during strain.

The program 3DSOC provides a new way of extracting single-crystal substructure information from monochromatic neutron diffractometer data.

The novel linearization routines within the parameter space concept (PSC) provide an alternative approach to determine one-dimensionally projected crystal structures from rather few diffraction intensities of standard Bragg reflections, represented by piecewise analytic hyper-surfaces, without the use of Fourier inversion. By the intersection of linearized isosurface segments of multiple reflections, the PSC accurately pinpoints the atomic coordinates and explores both homometric and quasi-homometric solutions in a single analysis. The developed workflow of the Python-coded program pypsc encompasses data initialization, linearization of amplitudes or intensities, polytope construction and intersection analysis, effectively handling both equal point atom (EPA) and non-EPA cases across diverse isosurface topologies in two- and three-dimensional parameter spaces. Monte Carlo simulations confirm PSC's precision, achieving atomic coordinate resolution in the picometre range.

This study introduces an innovative software package that automates fiber pattern indexing leveraging the power of genetic algorithms.

The synthesis and quantum crystallographic analysis of the chemical bonding within WYLID, 2-(di­methyl-λ⁴-sulfane­ylidene)-[1,2′-bi­indenyl­idene]-1′,3,3′(2H)-trione, a condensation product of YLID which is the most widely used calibrant for laboratory diffractometers, is presented. An ylid-type description of the S—C bond and a carbonyl-type description of the C—O bonds in WYLID is found in all aspects of the analysis.

A portable and compact nanofocusing system was developed for X-ray free-electron lasers with the ability to generate Zn Kα lasers with the world's highest photon energies on amplified spontaneous emission.

The preliminary design of a pulse monochromator is presented for monochromatization and time delay compensation at Shenzhen Superconducting Soft X-ray Free Electron Laser (S³FEL).

We developed advanced software for X-ray spectroscopy imaging, enabling precise and rapid XANES imaging analysis, and demonstrated its effectiveness by mapping the Ni oxidation states in lithium-ion battery cathodes, thereby revealing their heterogeneity.

This article provides details on the current status of the experimental techniques available at the ESRF–EBS and ILL research infrastructures. It describes major contributions made by the EMBL, ESRF, ILL and IBS to the structural biology field and includes future prospects at the EPN campus

The use of Noise2Inverse in low-dose in situ synchrotron micro-computed tomography experiments shows high feasibility and promise for biological tissues such as bone. With appropriate scanning parameters and experimental setup, features in bone such as lacunae volume and shape as well as mineralization can be reasonably preserved while reducing radiation dose by two to three times.

A constant-imaging-distance fixed-included-angle grating monochromator has been designed and constructed at the X-ray test beamline at Shanghai Synchrotron Radiation Facility to expand the covered energy range of the beamline.

Described here is the first implementation of an operando transmission X-ray microscopy to study laser melting at X-ray free-electron lasers. The instrument uses a novel pump–probe scheme to image down to 940 nm spatial resolution with integration times <100 fs and up to 0.48 GHz frame rates to study the rapid dynamics and small-scale features in laser additive manufacturing.

Varied pulse-duration and pulse-intensity SFX data do not show significant signs of radiation damage under typical experimental conditions.

The temperature dependence of accurate structure factors of L-alanine and taurine was measured at the SPring-8 BL02B1 beamline. The quality of the structure factors was evaluated by charge density and quantum crystallographic studies. The effects of small amounts of twinning on the charge density study in taurine were also described.

Crystal structure of cubo-ice (ice VII) has been established by single-crystal X-ray diffraction using both synchrotron and laboratory data collected at high pressure. X-ray diffraction data in both cases were refined with Hirshfeld Atom Refinement. Various structural models including the ones with `split' positions of atoms were refined.

This study reveals how additives and microwave radiation influence the crystallization of new tyramine polymorphs and their cocrystallization with barbital. The findings provide insights into polymorph stability and offer potential applications in molecular encapsulation and optical materials.

High-resolution crystal structures reveal that peptide bonds in α-helices exhibit a slightly more pronounced enol-like character than those in β-strands. This can go as far as peptide oxygen atoms in protein structures being protonated.

This work is the first step for advanced future research to explore the full periodic charge density in the crystalline solid state with the newly developed method based on periodic boundary calculations.

The development of Quantum Crystallography depends on the availability of reliable theoretical electron densities. This work demonstrates a non-negligible code dependence of these densities and warns against their blind use.

This study establishes that hydrogen-, halogen- and chalcogen-bonding intermolecular and non-covalent intramolecular interactions are driven by a face-to-face orientation of electrophilic (charge-depleted) and nucleophilic (charge-concentrated) regions, which is the origin of the specific geometries found in synthons and supramolecular motifs.

The crystal structure of a protonated Schiff base, isolated as its nitrate salt, exhibits a supra­molecular chain-like architecture that propagates along the crystallographic b-axis direction and features inter­molecular O—H⋯O and C—H⋯O hydrogen-bonding.