forthcoming articles

Crystal Palace is a new Windows program for parametric analysis of least-squares and atomic coordination with estimated standard uncertainties. It allows the easy analysis of how crystal structures change with temperature, pressure or composition.

An approach is presented to calculate topological coordination numbers and weighted sub-coordination scenarios obeying the principle of coordination reciprocity from solid angles subtended by the interatomic surfaces of electron density (QTAIM) atomic domains.

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 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 `hydrogen-bond linchpins' that connect adjacent protein chains together.

Structural and functional analysis of a new fungal GH114 endo-α-1,4-galactosaminidase, along with homologs that establish a new GH191 family of glycoside hydrolases, are reported. In addition, various crystal pathologies led to the development of a new refinement procedure for disordered structures.

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 synthesis and structural characterization of the crystal forms of (R,R)-TMCDA and its ethanol derivative, both doubly protonated with FeCl₄⁻ and Cl⁻ as counter-ions, are reported. A notable feature across both synthesized compounds is the presence of N—H⋯Cl hydrogen bonds of moderate strength in the solid state. In the case of the ethanol derivative of (R,R)-TMCDA, the structure also reveals the formation of inter­molecular O–H⋯Cl hydrogen bonds.

An Ni-based coordination polymer with a crystal structure reminiscent of bamboo has been synthesized, the Ni²⁺ ions exhibiting a slightly distorted octa­hedral coordination geometry with N atoms and O atoms.

In the crystal, O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules, enclosing R₂²(16) and R₂²(24) ring motifs, to generate [110] chains. Very weak π–π stacking inter­actions between the phenyl rings of adjacent mol­ecules help to consolidate a three-dimensional architecture.

Liquid-assisted grinding (LAG) and microwave synthesis are proposed as alternative routes for the synthesis of cryptands, with reaction times of up to 16 times faster than traditional methods.

In the crystal structure of the title compound, C₁₅H₁₅N₃O₂, O—H⋯O and N—H⋯O hydrogen bonds lead to trhe formation of layers extending parallel to (010).

Archaeal organisms possess Cdc45 and GINS homologs that likely serve similar functional roles, but their structural interactions with the MCM helicase and hence their mechanism of MCM activation are not as well understood as the eukaryotic counterparts. We present the crystal structure of the Saccharolobus solfataricusGINS tetrameric complex and illustrate that a subdomain would need to move to accommodate known archaeal GINS complex interactions and to generate a SsoCMG complex analogous to that of eukaryotes.

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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.

Here, we determine optimal weights and priors when simultaneously fitting small-angle X-ray and neutron scattering data.

The introduction of 3-hy­droxy­hexano­ate (3HH) to the 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 the crystals using in situ X-ray scattering, resulting in a reduction of the brittleness.

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

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.

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.

Avalanche photodiode detectors (APDs) at synchrotron sources can now be used at much higher count rates due to improved digital signal processing.

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.

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 portal to cross-search XAFS databases worldwide has been created and the unification of vocabulary and knowledge behind it are discussed.

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

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 serial femtosecond crystallography 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.

The 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 those 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 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.

A monoclinic ordered Mg₉Ru₂ phase with C2/c space-group symmetry rather than previously reported cubic Mg₄₄Ru₇ or Mg₃Ru₂ was obtained via high-pressure sinter­ing during the effort of synthesizing a target Mg—Ru—B compound.

The title single-crystal (icosa­magnesium dodeca­aluminium icosa­zinc), was obtained during the synthesis of an Mg–Al–Zn alloy at high pressure and temperature. There are significant difference between the current model and that of previous studies.

The significant structural feature in the title Ag^I complex is the small bite angle of the nitrito ligand [49.80 (5)°], which influences the overall geometry.