forthcoming articles

A perovskite superstructure was grown by pulsed laser deposition and characterized using various diffraction techniques spanning different length scales.

Employing density functional theory calculations, we identify the complex adsorption energy landscape of C₆₀ on Al₁₃Fe₄(010). We show that the most favorable adsorption sites are consistent with molecule–surface symmetry matching. We highlight the role of surface Al atoms in molecule–surface interactions.

We present new families of octagonal substitution tilings with three prototiles, motivated by the observation of structural phases exhibiting octagonal symmetry. Some of their properties are discussed.

Li₂WO₄ single crystals, both pure and molybdenum doped, were successfully grown, revealing that increasing Mo concentration, even as an inherent impurity, systematically alters their room-temperature optical and luminescence properties. This comprehensive characterization provides fundamental insights into how molybdenum influences luminescence mechanisms and crystal quality, which is vital for tailoring tungstate scintillators with desired performance.

A systematic investigation is reported of the structural and magnetic evolution in the CeAlSi_1–xGe_x series, combining X-ray and neutron diffraction with magnetization measurements on polycrystalline samples and single crystals. Chemical substitution leads to a continuous lattice expansion and a suppression of the ferromagnetic ordering temperature without a structural phase transition, revealing a crossover towards antiferromagnetic behaviour and establishing CeAlSi_1–xGe_x as a model system for compositionally tuned magnetism in noncentrosymmetric materials.

Structural investigations into Maus's salt derivatives reveal great sensitivity toward alkali metal and cocrystallized water content. Magnetic properties of the Maus's salt iron trimer are explored.

The zero-dimensional (0D) per­ov­skite 1,4-diazo­niabi­cyclo­[2.2.2]octane hexa­bromido­stannate(IV) hemihydrate displays dominant H⋯Br/Br⋯H inter­actions, with smaller contributions from H⋯H, Br⋯Br and O⋯Br/Br⋯O contacts. These structural features underline the role of hy­dro­gen bonding in stabilizing the 0D framework, highlighting its potential for light-emitting and photonic applications.

Seven substituted di­thiol­ene com­pounds featuring diverse functional groups were synthesized through nucleophilic substitution, cyclo­condensation, and transchalcogenation reactions. Structural characterization by single-crystal X-ray diffraction revealed distinct crystallographic systems and inter­molecular inter­actions, further supported by Hirshfeld surface and 2D fingerprint plot analyses. Selected derivatives were evaluated for anti­proliferative activity against the NCI-60 cancer cell line panel, exhibiting the lowest cell-growth percentages and negligible toxicity against normal cells.

Active site dynamics of the microbial enzyme urocanate reductase revealed by room-temperature X-ray crystallography.

Cryo-EM reconstructions of microtubules are currently technically challenging and time consuming for average users. A cryo-EM processing pipeline for microtubules using CryoSPARC has been developed that overcomes many of these current issues.

Alphafuser is a structure prediction pipeline that integrates experimental interaction data with AlphaFold-based modeling to systematically assemble multiprotein complexes in a computationally efficient manner. By implementing an ipTM-based pruning algorithm and validating against known structures and experimental assays, Alphafuser enables accurate identification of higher-order assemblies from large interactome datasets.

ArnA contamination was independently observed during purification of a soluble, low-yield protein complex, leading to an unintended 3.23 Å cryo-EM structure. This work broadens recent findings and highlights ArnA as a recurrent His-tag-associated contaminant in E. coli purification workflows.

Radiation-induced changes during X-ray crystallographic data collection can compromise concurrent spectroscopic studies. Suitable protocols to detect and identify spectral artefacts from crystallization buffers and cryoprotectants are essential for reliable analysis of chromophoric ligands in macromolecules.

This first systematic radiation-damage study at 0.55 Å resolution reveals extensive small conformational changes in response to dose. The findings demonstrate the benefits of using large crystals fully bathed in a large `top-hat' beam with a uniform fluence profile, together with low-dose data-collection protocols, for sub-ångström structure investigations on macromolecules.

This letter describes the development of cryo-EM in Portugal, highlighting a strategy based on research training and the establishment of a national facility with regional support nodes. Our experience demonstrates how access to European research infrastructures can enable the creation of sustainable national platforms without the investment in high-end microscopes.

In this study, we examine the effect of short to medium-length flexible, semi-flexible and rigid linkers on the crystallization of a DARPin or the TNK1 UBA domain fused to the 1TEL protein crystallization chaperone, demonstrating that while rigid linkers can impair crystallization and reduce diffraction quality, the ideal linker character remains target protein-dependent.

The two palladium–N-heterocyclic carbene (Pd–NHC) title complexes have the same formula type but crystallize in different space-group types, viz. the PdCl₂ complex in P1 with Z = 4 and two mol­ecules in the asymmetric unit, and the PdBr₂ complex in C2/c with Z = 8 and one mol­ecule in the asymmetric unit.

In the crystal structure of the title compound, the nickel cations are octa­hedrally coordinated by two terminal N-bonding thio­cyanate anions, two 4-cyano­pyridine ligands and two water mol­ecules into discrete complexes that are linked by O—H⋯S hydrogen bonds into layers. These layers are further connected into a three-dimensional network by weak C—H⋯N inter­actions.

There are two formula units of the title compound, C₁₄H₁₃ClN₄O₂S₂·C₂H₆OS, in the asymmetric unit. Both main mol­ecules are closely similar except for minor differences in the orientations of the aromatic rings. The bond angles at the nitro­gen atoms of the SC—NH—C_guanidine moiety are ca 130°. There are several intra- and inter­molecular hydrogen bonds; the latter link the residues to form a ribbon parallel to the b axis.

The title compound, (2-phen­oxy­phenyl-κC¹)(tetra­hydro­furan-κO)(N,N,N′,N′-tetra­methyl­ethylenedi­amine-κ²N,N′)lithium, [Li(C₁₂H₉O)(C₆H₁₆N₂)(C₄H₈O)] or [(2-phen­oxy­phen­yl)lithium(THF)(TMEDA)] is a monomeric lithium complex in which tetra­hydro­furan (THF) and N,N,N′,N′-tetra­methyl­ethylenedi­amine (TMEDA) play essential roles in stabilizing the lithium ion and promoting a monomeric aggregate. For comparison, diphenyl ether was also redetermined at 100 K.

The first uranium–curcuminoid complex, [U(C₂₅H₂₃O₈)₂O₂(CH₃OH)]·C₆H₅CH₃, features a uran­yl(VI) center coordinated by two monoanionic bidentate 4,4′-di­acetyl­curcuminato ligands and one methanol mol­ecule. The uranium atom adopts a distorted penta­gonal–bipyramidal coordination geometry, with four O atoms from the β-diketonate moieties and one O atom from the methanol ligand defining the equatorial plane, while the two uranyl O atoms occupy the axial positions.

The Atomic Structure of Human Dystrophin Spectrin-like repeat 24 determined at 2.14 Â's resolution.

The crystal structure the apo state of a cold-active arginase from the Antarctic yeast Glaciozyma antarctica reveals it retains the conserved arginase fold with regions of disorder.

The first molecular description of a disulfide-crosslinked S100 homodimer is revealed by the crystallographic structure of a S100A6 variant bound to the receptor for advanced glycation end-products (RAGE). Sequence conservation analyses and computational modeling suggest this covalent architecture may be adopted by other S100 proteins, thus representing a conserved mode of covalent dimerization within the S100 family.

This work reports the crystal structures of E, coli glucokinase K214Q and K216Q variants, demonstrating a potential role of lysine acetylation in regulating glucokinase activity.

The crystal structure of an Asp49 phospholipase A₂ from L. muta is reported, revealing a tetrameric assembly, catalytic conservation and a polarized electrostatic surface potentially linked to membrane targeting.

The first cryo-enabled microcrystal electron diffraction (MicroED) structure of the β-lactam antibiotic cefadroxil is reported, resolving its relative stereochemistry and confirming its known absolute configuration, hydrogen-bonding network and crystal packing at atomic resolution in the orthorhombic P2₁2₁2₁ space group. This work establishes cryo-MicroED as a nanocrystallographic approach for high-fidelity structural characterization of pharmaceutical small molecules inaccessible to conventional X-ray crystallography.

A first measurement of the neutron scattering lengths of and using a multilayer-type neutron interferometer at J-PARC are reported, demonstrating the initial feasibility of the method with prospects for improved precision.

mcstas_gisans is a Python package that enables simulation of grazing-incidence small-angle neutron scattering experiments by integrating McStas and BornAgain into a single workflow.

We present a new setup at the FIGARO horizontal neutron reflectometer enabling simultaneous measurement of the structural and mechanical properties of liquid interfaces, combining neutron reflectometry with interfacial shear rheology.

A computational method is developed for the explicit reconstruction of the full deformation gradient tensor from the measurement of three symmetry-equivalent reflections in dark-field X-ray microscopy. The computations are extended to develop the sensitivity and uncertainty analysis methodologies to give a quantitative understanding of the reconstruction.

This study demonstrates that static flat-field calibration is insufficient for high-energy X-ray scattering measurements of dilute samples due to pixel-level instabilities in CdTe detectors. By introducing a dynamic flat-field correction using periodic water reference measurements, the method improves pair distribution function data quality by nearly 50%, enabling more precise characterization of weakly scattering systems.

Single mask Phase Contrast and Dark-field imaging methods offer the great advantage of being simple to implement, translating most of the complexity to the numerical side. In this work, we study the impact of the modulation topology on the image quality retrieved both on numerical simulation and experiments.

This study introduces a total-reflection-based microscope compatible with X-rays and visible light for sample positioning without difficult calibration of the system.

Experimental and computational F K-edge X-ray absorption spectra of a range of complex inorganic materials are presented and analysed, with discussion as to what information on F speciation and environment can be obtained from the spectra. Observations and recommendations are made that will assist future research in the collection and analysis of high-quality F K-edge spectra.

An electron-source feedback method has been demonstrated at the NSLS-II Hard X-ray Nanoprobe, using X-ray beam position data to drive electron beam corrections. The approach suppresses dominant vibration peaks and significantly improves X-ray beam stability and ptychographic image quality.

A compact six-axis robotic arm has been implemented at the BL02B1 beamline of SPring-8 as a high-precision goniometer for single-crystal diffraction. Its programmable control enables automated sample handling and centring, advancing autonomous high-throughput diffraction in preparation for SPring-8-II.

Compton-scattering imaging has been applied to a com­bus­tion engine under operation for the first time. With a time-resolved technique, a crank-angle dependency of Compton-scattered X-ray intensity is obtained at different positions in a com­bus­tion chamber.

Resonant X-ray reflectivity was employed to probe the interfaces of low electron-density contrast metallic multilayers.

A transition-edge sensor (TES) enables simultaneous measurements of HERFD-XANES, RXES and RIXS with a high-energy resolution. This study employed a TES to investigate caesium compounds at the Cs L_II-edge (5359 eV).

We characterized MltB from the human pathogen Acinetobacter baumannii and unveiled its high-resolution crystal structure, revealing that abMltB features three domains forming a tunnel-like catalytic cavity. Structural comparison with related enzymes reveals conserved catalytic residues and a unique C-terminal domain orientation. Based on the current structural and biochemical studies, we modeled the working mechanism of abMltB.

Using ultrashort-pulse MeV electron diffraction at the REGAE accelerator with increased penetration depth of the electrons significantly expands the applicable thickness range of samples, overcoming restrictions associated with traditional electron diffraction. We report the successful implementation of MeV electron diffraction for ab initio 3D structure determination of the quasi-2D material muscovite and the quantum material 1T-TaS₂ at atomic resolution and open up new opportunities for in situ and time-resolved experiments.

We use sub-2 Å single-particle analysis and analytical contrast transfer function modeling to show that the Volta phase plate (VPP) boosts low-frequency signal relevant for cryo-electron tomography (cryo-ET) tilt-series alignment, improving contrast and alignment robustness in thick, crowded samples. Despite reduced subtomogram averaging resolution, these results establish the VPP's value for cryo-ET in thick, dense specimens, where tilt-series alignment is challenging and moderate-resolution information can still provide valuable biological insights.

A new algorithm based on molecular replacement has been developed for structure determination of small molecules from MicroED data with resolutions from 0.85 to 2.0 Å.