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 effect of a transition metal on the structural phase transition in 2D layered hybrid metal halides is reported.

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.

The crystal structure of the hydrated chloride salt of cathinone α-PVP is presented for the first time but has been known on the market of psychoactive substances for a long time. The chloride salt of α-D2PV was crystallized without water mol­ecules in the crystal structure, which allowed a comparison with the hydrated form and thus a better understanding of its properties.

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.

The crystal structure of potassium-independent L-asparaginase PvAIII, with a rare P2 space-group symmetry, shows an unusual pseudosymmetric 4₁-like double-helical packing with 32 protein chains in the asymmetric unit. The packing is determined by an extended intermolecular β-sheet, by incomplete degradation of the interdomain linker, and by intermolecular "H-bond linchpins" that connect adjacent protein chains together.

We present a new error-calibration algorithm for reflection intensities in serial crystallography. We reformulate the mathematical basis of the problem and apply different levels of uncertainty to each observed lattice corresponding to its measurement accuracy. These uncertainties are more consistent with theoretical expectations than the Ev11 error-calibration algorithm previously implemented in cctbx.xfel.merge.

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 four-helix bundles and a disordered connecting region.

The structure of the humanized Fab from murine monoclonal antibody 5E5 specific for tumor antigen Tn-MUC1 has been determined to 1.57 Å resolution. The humanization process has imposed changes in the framework regions of the Fv which may have affected the Vh–Vl interface.

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 the peroxisome proliferator-activated receptor gamma (PPARγ) ligand-binding domain, providing detailed insights into the piperine binding position and its 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.

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 the area fraction. This structure factor can be used to interpret scattering features from densely packed fibrous systems.

The introduction of 3-hy­droxy­hexano­ate (3HH) to eco-friendly polymer poly[(R)-3-hy­droxy­butyrate] [P(3HB)] was found to reduce both the density fluctuations on the submicrometre scale and the stability of crystals using in situ X-ray scattering, resulting in the reduction of brittleness.

The deep learning method is used to achieve space-group prediction consistent with extinction laws. The trained model presents a much stronger generalization capability than previously reported models.

A web-based labeling pipeline is introduced that accelerates the annotation of large scientific data sets with artificial intelligence (AI) guided tagging techniques.

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.

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 detailed description of the technical specifications of beamline P21.1 at the PETRA III extension is given. It serves as a reference for the beamline user community and possible experiments are motivated by a number of scientific examples.

Discorpy, a Python package for camera calibration, provides robust tools to independently correct radial and perspective distortion of varying strengths using a single calibration image.

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.

A comprehensive overview of the protein crystallography beamlines BioMAX and MicroMAX is given. This work introduces FragMAX, a platform for early drug discovery as well potential opportunities for protein crystallography at FemtoMAX, a beamline dedicated to ultrafast experiments.

Create a portal to cross-search XAFS databases worldwide and discuss the unification of vocabulary and knowledge behind it.

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.

Methods and instrumentation for reaction initiation via mixing followed by rapid cooling allow sample-efficient time-resolved crystallographic studies with sub-10 ms time resolution. The instrumentation is robust, amenable to diverse samples, cost-effective, and enables remote collection of time-resolved X-ray data using standard sample supports and high-throughput cryocrystallography beamlines.

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.

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

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.