forthcoming articles

Matrix analysis is used to provide a computationally efficient mathematical framework for diffraction-based strain tomography.

A novel method for calculation of asymmetric units has been discovered. This development can simplify many crystallographic programs and speed up fast Fourier transform calculations.

This article presents a fast and lossless algorithm for compressing diffraction data, achieving up to 85% reduction in file size while processing up to 2000 512 × 512 frames s⁻¹. This breakthrough in compression technology is a significant step towards more efficient analysis and storage of large diffraction data sets.

The incommensurate magnetic structure of chromium arsenide CrAs below the anti-isostructural phase transition is studied with neutron powder and single-crystal diffraction at high pressures and low temperatures.

The structural differences between the ferroelectric and paraelectric phases of the phenazine–chloro­anilic co-crystal are quantitively established by interaction energies and the topological properties of the electron density. The electron-density analysis distinguishes two inequivalent O—H⋯N hydrogen bonds of the ferroelectric phase and these are classified as strong and resonating hydrogen bonds in the crystal structure.

Four new 1D, 2D and 3D coordination polymers using Cd²⁺/Zn²⁺/Cu²⁺ metal salts with di­carb­oxy­lic ligands have been synthesized via a hydro­thermal method. They are potentially magnetic or fluorescent materials.

Extensive hydrogen bonding and C—H⋯π interactions dominate the packing of molecules in the antiparkinsonian drug (R)-rasagiline mesylate. The structure was determined from laboratory and synchrotron powder diffraction data and validated by DFT-D calculations. Hirshfeld surface analysis provided additional insights into the importance of different intermolecular interactions. Usually 1-2 sentences, not 3

Lu₂O₃ doped with Zr/Hf and an oxygen vacancy or Frenkel pair (FP) has been analyzed using advanced density functional theory calculations. The dopant accompanied by an FP with one electron trapped at the vacancy is the most likely electron trap.

A new supramolecular organic framework (SOF) based on the tetrahedral rigid molecule tetra­kis-4-(4-pyridyl)­phenyl­methane has been mechanochemically synthesized. The crystal structure of the SOF containing benzyl alcohol has been determined with a 3D electron diffraction analysis using a novel electron diffractometer.

Two acridone-based com­pounds, synthesized by a two-step route, adopt different mol­ecular orientations and packing styles, and the torsional vibration of the di­cyano­methyl­enated acridone (DCNAD) skeleton is suppressed by C≡N⋯π inter­actions, which makes the crystals exhibit fluorescence.

This study presents the atomic X-ray crystal structures of wild-type Candida boidinii NAD⁺-dependent formate dehydrogenase (CbFDH) and its Val120Thr mutant, revealing new hydrogen bonds and increased stability in the active site of the mutant. These findings offer valuable insights for protein engineering, potentially improving the efficiency and electron transfer of CbFDH for applications in biofuel production and industrial chemical synthesis from carbon dioxide.

This study provides valuable insights into the challenges and considerations involved in use of X-ray crystallography to study the 3D structures of ligand–protein complexes and highlights the importance of careful experimental design and rigorous data analysis in ensuring the validity of the structures obtained. A bacterial phosphotriesterase served as an experimental paradigm and novel insights were yielded into the role of the bimetal center of the enzyme in stabilizing the transition state for hydrolysis of substrates.

An adhesin from M. mulieris, a bacterium associated with persistence in bacterial vaginosis, contains 51 repeat Ig-like domains. Each domain displays cross-linking including intramolecular ester, isopeptide, disulfide and thioester bonds. This giant 7651-residue protein, by far the largest in the bacterial proteome, is retained presumably because of its critical pathogenic role.

Using a 1TEL–CMG2-vWa construct, evidence is provided to support limiting the flexibility of linkers between TELSAM and proteins of interest and considering retaining polyhistidine purification tags in TELSAM-fusion constructs. The phenomenon of TELSAM-polymer flipping is also identified and a correction strategy is developed.

Single-step intensity-based hierarchical clustering is demonstrated to allow the detection of structural polymorphs in diffraction data sets obtained from multiple crystals. By splitting data sets collected using a continuous helical scheme into several chunks, both inter-crystal and intra-crystal polymorphs can successfully be analyzed.

An improved design of an all-polymer microfluidic `chip' for fixed-target serial crystallography is presented that can easily be fabricated in-house, is inexpensive and is highly modifiable to meet broad user needs for room-temperature serial crystallography at both synchrotron and XFEL light sources.

Crystallographic structures of the (S)-enantioselective haloalkane dehalogenase DmmarA from the waterborne pathogenic microbe M. marinum were determined at 1.6 and 1.85 Å resolution. The structures reveal a previously unobserved mode of homodimerization, which is predominantly mediated through unusual L5-to-L5 loop interactions.

The formation of a co-crystal sustained by π-type halogen bonds involving 1,4-di­iodo­perchloro­benzene and naphthalene is reported.

The crystal structure of the title compound consists of dinuclear complexes, in which the Co^II cations are fivefold coordinated and linked by centrosymmetric pairs of μ-1,1(O,O)-bridging 2-methyl­pyridine N-oxide coligands.

A macrometallacyclic mercury(II) complex [((HgL₂)(HgBr₂))₂], where HL = 2-{[(pyridin-2-yl)meth­yl]amino}­ethane-1-thiol, was synthesized and characterized by single-crystal X-ray diffraction and Hirshfeld analysis.

The solvothermal synthesis, crystal structure and Hirshfeld surface analysis of a new iron(II) complex containing dicyanamido and di(pyrimidin-2-yl)amine ligands are reported

A new solid-state inorganic compound, InPb₂Cl₅, was synthesized by melting InCl and PbCl₂ in a vacuum-sealed quartz ampoule. Bulk InPb₂Cl₅ was separated from PbCl2 and characterized by single-crystal X-ray diffraction.

Guidance is provided on depositing raw diffraction data to support the results described in a macromolecular crystallography paper.

In this work, the twinning and homo-epitaxy which operate in aragonite were investigated by experimental and theoretical studies.

In this exposition, a strategy grounded on the central-moment-expansion approach is proposed for addressing the resolution discrepancy inherent in cross-sectional measurements obtained via small-angle scattering experiments.

An upgrade is presented to the popular LauePt program for indexing and simulating X-ray Laue patterns. The upgraded program allows for recognizing and fitting Laue patterns of any crystal type recorded under any diffraction geometry.

A simultaneous small-angle neutron scattering (SANS) and infrared absorption measurement system using the attenuated total reflection (ATF) sampling method for Fourier transform infrared (FTIR) spectroscopy has been developed to handle samples with large infrared absorption. This system allows each measurement to be performed under appropriate conditions.

The proposed method facilitates current Bragg coherent diffraction imaging by employing wavefront modulation. Extensive numerical simulations prove that the technique works well for general samples, and the iterative algorithm exhibits fast convergence and high robustness.

The applicability of time-of-flight spin-echo small-angle neutron scattering to the study of the inner fractal structure of the nuclei of biological cells is demonstrated. The method is used to show the logarithmic fractal structure of the large-scale organization of chromatin in rat lymphocyte nuclei.

This paper highlights the importance of optimizing the tetrahedral-to-octahedral-layers ratio in clay minerals for radiation-shielding applications.

Spectral-brightness optimization was performed by using a machine-learning-based beam optimizer and a new high-resolution in-line spectrometer.

A novel approach to in-process monitoring of clamping forces applied to indirectly cooled X-ray optics through use of an additively manufactured passive structure, based on a doubly curved hyperbolic paraboloid, is detailed. The results presented reveal accurate and repeatable displacement at the tip of the structure under preload, both pre- and post-cryogenic quenching, amplifying the adjustment reaction at the bolt by a factor of approximately 2.5.

A quantitative methodology utilizing at-wavelength wavefront sensing is developed for characterizing X-ray wavefronts in Bragg diffraction from high-quality crystal optics for next-generation synchrotron radiation sources and X-ray free-electron lasers.

The development of a striped diamond portal detector for online monitoring during synchrotron microbeam radiation therapy is described. Its feasibility, ongoing dosimetric measurements in clinical trials and a prototype for a larger detector currently in progress are also described.

A machine-learning-based closed-loop solution for reflectometry analysis in synchrotron beamline operation utilizing online data analysis is presented. This work focuses on the perspective of visiting facility users and strategies to provide an elementary data analysis in real time during the experiment without introducing the additional software dependencies in the beamline control software environment.

Advances in X-ray hardware and software have revolutionized crystallography: now crystal structures can be routinely solved first, with publication-quality datasets collected second. This same approach now allows multi-grain crystallography to be completed in the laboratory with Cu Kα X-rays.

The crystal structure landscape of (Z)-1,2-bis­[2-methyl-5-(pyridin-4-yl)thio­phen-3-yl]-1,2-di­phenyl­ethene (DTE) was determined using a combination of computational and experimental molecular geometries. A novel D–D analysis was developed which provides a rapid, effective and intuitive means of visualizing the crystal landscape and assessing the conformer type present in and photoactivity of the resulting crystalline solids.

Bonding orbital dynamics in ultrafast melting have been directly observed using femtosecond time-resolved resonant X-ray scattering at the Pohang Accelerator Laboratory X-ray Free-Electron Laser, and smoking-gun evidence on direct linkage between bonding orbitals and lattice stability unifying thermal-to-nonthermal reactions to explicate photo-induced phase transitions is provided here.

A divalent copper tri-periodic coordination polymer with no co-crystallized species and underlying pcu topology, {[Cu₂(glu)₂(3-dpu)]_n, was prepared and structurally characterized by single-crystal X-ray diffraction.