forthcoming articles

This work explores the prediction of glucagon's dipole moments and polarizabilities using the GruPol database, incorporating ionic effects and solvation conditions. The results highlight the influence of high ionic concentrations on the protein's electrical properties, demonstrating good agreement with quantum mechanical benchmarks.

The intra- and intermolecular atomic interactions in crystalline [Co(NH₃)₅NO₂]ClNO₃ and its elastic properties are studied.

One hundred years after the quantum theory established position and momentum as incompatible quantities, quantum crystallography offers the possibility of an electron phase-space picture in crystals.

At 350 °C[623 K], the thermo-vapour treatment of calcium and tin oxides leads to the formation of the previously unknown CaSn₂O₄(OH)₂ phase with lamellar crystals. The synthesised CaSn₂O₄(OH)₂ sample is a stable thermodynamic phase, it has high catalytic activity and selectivity towards C₆₊ products in the aldol condensation of acetone at 400 °C[673 K].

A method for computational differentiation of salts and cocrystals based on density functional theory is extended. The range of processed structures is extended from 95 to 404 and several problematic structures are recrystallized and redetermined. Our methodology for salt–cocrystal differentiation is improved by using and testing more up to date functionals (rSCAN, r2SCAN). -> [Computational salt–cocrystal differentiation, based on density functional theory improved by up-to-date functionals rSCAN and r2SCAN, has been tested for 404 structures. Several problematic structures have been redetermined.]

Experimental electronic structure comparison of the multipole refinement with full dataset and the refinement using the low-order dataset with NospherA2 geometry.

High-resolution single-crystal X-ray diffraction experiments were performed for Sm₂Mn_1–xGa_6–yGe_y over a wide temperature range (180–430 K). The experiments revealed significant strucural changes that are caused by structural disorder and magnetic ordering.

A minimally invasive use of a focused ion beam at grazing incidence can reduce the size of bulk crystals without jeopardizing the structural and electronic order parameters.

Summary of the tools provided by the Bilbao Crystallographic Server for the analysis and determination of magnetic structures.

There are very few examples of crystallographically well-documented racemic mimics. Therefore, this inter­esting class of crystalline mol­ecules, potentially having useful biological uses, is today one of those scientific orphans largely ignored in the crystallographic realm. Some suggestions are provided for searching for potential cases of such a crystallization mode using information already in print.

The synthesis and characterization of six novel coumarin derivatives containing O and S atoms are described. Hirshfeld surface and energy framework analyses show that stacked π–π ring inter­actions occur for all the structures and various hy­dro­gen-bond inter­actions link the stacks to form three-dimensional energy frameworks.

The structure of the N-terminal actin-binding domain of human dystrophin was determined, revealing a closed conformation with the first and second calponin homology domains directly interacting.

The ManifoldEM method for conformational heterogeneity analysis in single-particle cryo-EM was first presented nearly a decade ago; however, its accessibility to a wide audience has been limited. Here, we describe a step-by-step breakdown accompanied by a modern Python implementation with increased usability, enhanced performance and improved accessibility to future feature additions.

Five GH20-family dispersins were characterized for activity on aryl glycosides and poly-β-1,6-linked N-acetyl-D-glucosamine oligomers and three crystal structures were solved, including two complexes with bound inhibitors.

The tricyclic ring system of the title compound departs from planarity in the region of the sp³ carbon atom. The three-dimensional packing involves four classical hydrogen bonds and one N⋯Cl halogen bond.

The title compound was synthesized by S_N2 reaction of bromo­methyl coumarin with 4,4-di­methyl­piperidine-2,6-dione. Its crystal structure was determined and a Hirshfeld surface analysis was performed along with DFT, mol­ecular docking and biological activity studies.

The title compound contains pyran and phenyl rings, with the pyran ring in a flattened-boat conformation. In the crystal, inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric dimers, forming R²₂(12) ring motifs, which are linked by N—H⋯O hydrogen bonds into a three-dimensional architecture. In addition to van der Waals inter­actions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.

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

The crystal structure of UmaA from Mycobacterium tuberculosis was solved to 1.95 Å in the space group P3₂21.

The co-crystal structures of five sulfonamide ligands bound to the active site of the IspF enzyme from B. psuedomallei are reported. The ligands include the drugs ethoxzolamide, acetazolamide, sulfapyridine and sulfamonomethoxine.

The crystal structures of tryptophanyl-tRNA synthetase from N. gonorrhoeae were solved in both its apo form and in complex with tryptophan to resolutions of 2.25 and 2.5 Å, respectively. These structures reveal conserved catalytic motifs and conformational changes at the active site upon ligand binding. Additionally, structural comparisons suggest that indolmycin may act as a competitive inhibitor, offering potential for antibiotic development.

The 1.75 Å resolution structure of the G. haemolysans M26 IgA1 protease trypsin-like domain is presented. The structural data suggest that the domain exists in an inactive pro-enzyme-like state when in the context of the full-length protein. This putative pro-enzyme may be activated after being N-terminally excised from the larger M26 enzyme structure through the potential stabilization of its S1 pocket and rearrangement of adjacent surface loops.

This article reports non-destructive 3D texture mapping of a wide range of polycrystalline materials using synchrotron X-rays and utilizing the sparsity of the reconstructed texture.

A far-field laboratory diffraction contrast tomography (FF-LabDCT) technique is established and verified using conventional near-field LabDCT. Future directions to enhance FF-LabDCT as a versatile tool are outlined.

The present work provides a simple method to obtain the chemical unit of a solid-solution alloy directly using Cowley's short-range-order parameters α₁ and α₂.

Flexible segments of protein molecules, while known to be present in a structure, are often not visible in the electron density and are thus omitted in models. Ensemble refinement of completed models allows for visualization and exploration of the available conformation space of such `invisible' regions. Combined with the analysis of different crystal forms, insights into functional aspects of molecular plasticity can be inferred.

This article presents an application of X-ray photon correlation spectroscopy (XPCS) to probe the out-of-equilibrium dynamics in a driven colloidal system. XPCS enables the investigation of direction-dependent non-equilibrium dynamics and the gradual return of the suspension to equilibrium Brownian behaviour. The influence of such transient non-equilibrium dynamics needs to be taken into consideration when dynamic scattering methods are used for micrometre-range particle sizing.

A pioneering vertical-geometry small-angle X-ray scattering setup is available at beamline 14, Very Small Angle Neutron Scattering Instrument, at the China Spallation Neutron Source. Small-angle X-ray and neutron scattering can thus be performed at the same time.

We present SAStutorials.org, a website that hosts online tutorials for small-angle scattering data analysis through active learning.

A scalable forward model is developed to calculate virtual dark-field X-ray microscopy (DFXM) images of complex dislocation structures predicted by atomistic simulations, demonstrating the potential of DFXM to resolve features from dislocation multiplication and microstructural evolution.

Here, a formalism to relate dark-field X-ray microscopy images to quantitative measurements of coherent and incoherent phonon populations in bulk single crystals is described.

A new X-ray spectrometer for high photon energies based on Laue analyzer crystals is presented. Its performance in terms of energy resolution and efficiency is discussed. Niobium Kα and Kβ emission data collected with this Laue spectrometer is given.

The performance of the High Energy beamline of the Brockhouse Sector of the Canadian Light Source is described in terms of flux, bandwidth, divergence, and focus of the beam. Its uses included high energy penetrating diffraction, high pressure diffraction, and pair distribution function studies.

The OÆSE endstation in EMIL at the BESSY II synchrotron facility in Berlin allows real-time investigation of energy materials through operando X-ray absorption spectroscopy. The possibility to use soft, tender and hard X-rays combined with versatile operando sample environments enables the study of a wide range of energy materials under relevant operation conditions.

The history, current state and the future directions of the three MX beamlines BL14.1, BL14.2 and BL14.3 of the Helmholtz-Zentrum Berlin at the BESSY II electron storage ring are described.

The XRD2 beamline at Elettra-Sincrotrone Trieste has been in operation since 2018 and is dedicated to macromolecular crystallography for both academic and industrial research, a role partially fulfilled, before 2018, by XRD1, a general-purpose diffraction beamline. With the upcoming Elettra 2.0 upgrade, based on a 6-bend enhanced achromat lattice, the synchrotron will offer a brighter, more powerful beam to address evolving challenges in crystallography.

Developments in macromolecular crystallography now allow the use of microcrystals for structural analysis through advanced beamlines and techniques such as microcrystal electron diffraction and room-temperature crystallography. This review addresses methods of matching microcrystal preparation and sample delivery. The use of microcrystals enhances our possibilities in fields such as time-resolved crystallography.

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, being at the origin of the specific geometries found in synthons and supramolecular motifs.

FLEXR-MSA extends the FLEXR suite of tools by enabling electron-density map comparisons of sequence-diverse proteins.

This study investigates the solid forms of cannabigerol and identifies two new cocrystals, showing significant improvements in physicochemical properties. The findings highlight the strong predictive capability of surface interaction parameters for aqueous dissolution, offering valuable insights for pharmaceutical development.

A single-crystal of the inter­metallic phase TiV_0.08Ni_0.92 was obtained by the high-temperature sinter­ing of a mixture of nominal composition Ti_0.9V_0.1Ni. The title compound adopts the CsCl structure type with one site solely occupied by Ti and the other by V and Ni with a ratio of 0.08 (7):0.92 (7).