forthcoming articles

We provide a systematic account using symmetry and coordinates to explore symmetric (vertex- and edge-transitive) 3-periodic weavings of piecewise linear threads and 3-coordinated nets.

A probabilistic theory of the quartet invariants is presented, which is capable of estimating quartet phases by exploiting the prior information contained in the Patterson map.

An algorithm is described to recover super-temporal resolution dynamics of X-ray scattering profiles of photo-excited biomolecules in solution from pump–probe X-ray solution scattering data.

The change in symmetry at the Verwey transition in magnetite puts it in an important class of phase transitions with linear/quadratic coupling between two separate order parameters. We use group theory to characterize the form of the coupling between charge order and an electronic instability, and test the model with structural data.

The structural characterization and the role of the solvent molecule in the crystal packing of three new hydrated salts formed from ethacridine and fluorobenzoic acids. The structural characterization and role of solvent molecule in the crystal packing of three new hydrated salts formed by ethacridine and fluorobenzoic acids.

The crystal structures of six new chro­mone derivatives have been determined and analysed using single-crystal X-ray diffraction. An analysis of the inter­molecular hy­dro­gen bonding was further supported by pairwise energy calculations and visualized using the energy framework approach.

The capacity of coumarin to be functionalized makes it an important mol­ecule for designing novel derivatives to treat autoimmune diseases. The total structural elucidation of new derivatives and in silico evaluation contributes to a better assessment of their potential bioactivities.

The hybrid halide [HCPP]₂[ZnBr₄] [HCPP is 4-(4-chloro­phen­yl)pyridinium] exhibits efficient blue emission centred at 432 nm with a photoluminescence quantum yield of 56.35%.

A high-quality set of 229 crystal structures of various isoforms of human and mouse fatty acid-binding proteins in apo and ligand-bound forms is presented. Many ligands have associated affinity data, which may help in the development of affinity- and pose-predicting algorithms.

We introduce a new approach to probabilistic multi-volume single-particle cryo-EM ab initio 3D reconstruction for simultaneous estimation of the relative particle 3D orientations and partitioning of the particles into groups with distinct structural states.

In the crystal the title compound exhibits full-mol­ecule disorder [occupancy ratio 0.711 (6): 0.289 (6)], generated by a false twofold rotation about the shorter, Ni–Pb, axis of the mol­ecule.

In the crystal of the title solvate, O—H⋯Cl and N—H⋯Cl hydrogen bonds link the cations and anions into centrosymmetric tetra­mers.

In the title square-planar complex, the P atom of the tri­cyclo­hexyl­phosphine group coordinates to the metal atom in the trans position compared to the coordinating N atom. The complex shows significant catalytic ability and selectivity for hydro­silylation between phenyl­acetyl­ene and tri­ethyl­silane.

In the title compound, the aromatic rings are oriented at a dihedral angle of 83.30 (8)°. An intra­molecular C—H⋯O contact generates a five-membered S(5) ring motif. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules through R¹₂(6), R²₂(10), R²₂(14) hydrogen-bond motifs.

This work presents the structure of apo Escherichia coli glucokinase (ecGLK) bound with sulfate, a phosphate mimic, and the structure of ecGLK in complex with both glucose and phosphate, implying a role for phosphate in regulating the glucokinase activity.

Nucleotide-bound crystal structures of SARS-CoV-2 NSP13 capture a state immediately following ATP hydrolysis and reveal how crystal packing can affect structure-based drug design targeting NSP13.

A combined modified Warren-Averbach and modified Williamson-Hall analysis of diffraction peaks obtained by energy scanning of Laue microdiffraction patterns is introduced. For the first time the method allows estimating the adequacy of the chosen dislocation model and it was applied to characterize the dislocation structure at the micrometer scale in a laser peened Ni polycrystal.

This work proposes a deep neural network solution to address the inefficiency challenge of the correlation function analysis method in the interpretation of SAXS data for phase-separated structures of polymers.

Laueprocess, a program for processing Laue diffraction data, is presented.

This work introduces an algorithm to extract quantitative orientation and phase information of thin films using grazing-incidence X-ray diffraction. The approach is demonstrated using experimental data from three distinct systems, showcasing its broad applicability.

Optical rotation parameters of potassium titanyl arsenate non-enantiomorphous biaxial crystals along the birefringence direction were investigated using an improved dual-wavelength polarimetric method.

Superstable micrometre compound jets have been produced for serial femtosecond X-ray crystallography.

Given its inherent ability in incorporating electron correlation and polarization effects and in providing consistent electron-density distributions, the X-ray restrained wavefunction (XRW) approach could be a potentially useful tool to propose new exchange–correlation (xc) functionals of density functional theory. Here, orbital-averaged XRW perturbation potentials of atoms (neon, argon and krypton) and simple molecules (dilithium and urea) are extracted and visualized for the first time, and their possible use in the development of new xc functionals is discussed.

The structures and stabilities of transthyretin tetramers and their complexes with tolcapone or tafamidis bound at the T4-site, in aqueous solutions without and with 8 M urea, are revealed using SEC-SWAXS and NMR.

We share personal experience in the fields of materials science and high-pressure research, discussing which parameters are important to control and document in order to make deposited powder diffraction data reusable, reproducible and replicable.

Peptide nanotubes have diverse structures, which can be elucidated by small-angle scattering. Here, we discuss in detail appropriate models for form- and structure-factor effects exemplified by analysis of data for several classes of peptide nanotubes.

A setup enabling in-situ X-ray total scattering combined with fast scanning calorimetry is demonstrated at beamline ID15A of the ESRF, allowing for the retrieval of detailed structural evolution with changes in thermodynamic conditions.

This review examines two decades of continuous development in macromolecular crystallography beamlines at the Swiss Light Source, along with recent contributions from SwissFEL, in the broader context of the evolution of macromolecular crystallography at synchrotron and X-ray free-electron laser facilities.

A dispersive X-ray absorption spectroscopy instrument has been developed and implemented at the Advanced Photon Source's Advanced Spectroscopy Beamline. The instrument uses a convexly bent Bragg-crystal analyzer to disperse a polychromatic X-ray beam and independent Kirkpatrick–Baez mirrors for focusing, thereby providing a simple and flexible method for acquisition of X-ray absorption spectra, with the absorption at each energy measured simultaneously in a single shot.

We provide a historical introduction, our thoughts on the current trends including based on papers in this special issue of the Journal of Synchrotron Radiation celebrating the 50th Anniversary of the Stanford SSRL synchrotron radiation and protein crystallography initiative led by Keith Hodgson.

A chiral compound, m-TAP, was synthesized and its crystal structure was determined, revealing key stereochemical and supra­molecular features.

A naphtho­[1,8-de][1,3,2]-di­aza­borinine-substituted anthracene structure is reported.

Mol­ecules of the title compound, C₁₇H₁₉ClN₄O, are essentially planar, the dihedral angles between the planes of the tetra­aza­indene ring system and the benzene ring and between the benzene ring and the hex­yloxy chain being 1.56 (10)° and 5.02 (17)°, respectively. In the crystal, pairs of mol­ecules are connected via π–π inter­actions between the phenyl ring and the triazolopyridazine moiety.