The Protein Data Bank (PDB) was established as the first open-access digital data resource in biology and medicine in 1971 with seven X-ray crystal structures of proteins. Today, the PDB houses >210 000 experimentally determined, atomic level, 3D structures of proteins and nucleic acids as well as their complexes with one another and small molecules (e.g. approved drugs, enzyme cofactors). These data provide insights into fundamental biology, biomedicine, bioenergy and biotechnology. They proved particularly important for understanding the SARS-CoV-2 global pandemic. The US-funded Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) and other members of the Worldwide Protein Data Bank (wwPDB) partnership jointly manage the PDB archive and support >60 000 `data depositors' (structural biologists) around the world. wwPDB ensures the quality and integrity of the data in the ever-expanding PDB archive and supports global open access without limitations on data usage. The RCSB PDB research-focused web portal at https://www.rcsb.org/ (RCSB.org) supports millions of users worldwide, representing a broad range of expertise and interests. In addition to retrieving 3D structure data, PDB `data consumers' access comparative data and external annotations, such as information about disease-causing point mutations and genetic variations. RCSB.org also provides access to >1 000 000 computed structure models (CSMs) generated using artificial intelligence/machine-learning methods. To avoid doubt, the provenance and reliability of experimentally determined PDB structures and CSMs are identified. Related training materials are available to support users in their RCSB.org explorations.

The success of experimental phasing in macromolecular crystallography relies primarily on the accurate locations of heavy atoms bound to the target crystal. To improve the process of substructure determination, a modified phase-retrieval algorithm built on the framework of the relaxed alternating averaged reflection (RAAR) algorithm has been developed. Importantly, the proposed algorithm features a combination of the π-half phase perturbation for weak reflections and enforces the direct-method-based tangent formula for strong reflections in reciprocal space. The proposed algorithm is extensively demonstrated on a total of 100 single-wavelength anomalous diffraction (SAD) experimental datasets, comprising both protein and nucleic acid structures of different qualities. Compared with the standard RAAR algorithm, the modified phase-retrieval algorithm exhibits significantly improved effectiveness and accuracy in SAD substructure determination, highlighting the importance of additional constraints for algorithmic performance. Furthermore, the proposed algorithm can be performed without human intervention under most conditions owing to the self-adaptive property of the input parameters, thus making it convenient to be integrated into the structural determination pipeline. In conjunction with the IPCAS software suite, we demonstrated experimentally that automatic de novo structure determination is possible on the basis of our proposed algorithm.

Conformational heterogeneity of biological macromolecules is a challenge in single-particle averaging (SPA). Current standard practice is to employ classification and filtering methods that may allow a discrete number of conformational states to be reconstructed. However, the conformation space accessible to these molecules is continuous and, therefore, explored incompletely by a small number of discrete classes. Recently developed heterogeneous reconstruction algorithms (HRAs) to analyse continuous heterogeneity rely on machine-learning methods that employ low-dimensional latent space representations. The non-linear nature of many of these methods poses a challenge to their validation and interpretation and to identifying functionally relevant conformational trajectories. These methods would benefit from in-depth benchmarking using high-quality synthetic data and concomitant ground truth information. We present a framework for the simulation and subsequent analysis with respect to the ground truth of cryo-EM micrographs containing particles whose conformational heterogeneity is sourced from molecular dynamics simulations. These synthetic data can be processed as if they were experimental data, allowing aspects of standard SPA workflows as well as heterogeneous reconstruction methods to be compared with known ground truth using available utilities. The simulation and analysis of several such datasets are demonstrated and an initial investigation into HRAs is presented.

OaPAC is a recently discovered blue-light-using flavin adenosine dinucleotide (BLUF) photoactivated adenylate cyclase from the cyanobacterium Oscillatoria acuminata that uses adenosine triphosphate and translates the light signal into the production of cyclic adenosine monophosphate. Here, we report crystal structures of the enzyme in the absence of its natural substrate determined from room-temperature serial crystallography data collected at both an X-ray free-electron laser and a synchrotron, and we compare these structures with cryo-macromolecular crystallography structures obtained at a synchrotron by us and others. These results reveal slight differences in the structure of the enzyme due to data collection at different temperatures and X-ray sources. We further investigate the effect of the Y6W mutation in the BLUF domain, a mutation which results in a rearrangement of the hydrogen-bond network around the flavin and a notable rotation of the side chain of the critical Gln48 residue. These studies pave the way for picosecond–millisecond time-resolved serial crystallography experiments at X-ray free-electron lasers and synchrotrons in order to determine the early structural intermediates and correlate them with the well studied pico­second–millisecond spectroscopic intermediates.

K3FeTe2O8(OH)2(H2O)2 was synthesized under hydrothermal conditions from Te(OH)6, FeSO4·7H2O and 85 wt% KOH in a 1:2:6 molar ratio. The crystal structure is built of a triperiodic network. One disordered water molecule per formula unit is located in a channel and can be partially removed by heating. Systematic one-dimensional diffuse scattering indicates a polytypic character, which is best described by application of the order–disorder theory. The major polytype is monoclinic with pseudo-orthorhombic metrics. It is interrupted by fragments of an orthorhombic polytype. The diffraction intensities are analyzed using structure factor calculations.

The embedded call to a special version of the web-based Bilbao Crystallographic Server tool k-SUBGROUPSMAG from within GSAS-II to form a list of all possible commensurate magnetic subgroups of a parent magnetic grey group is described. It facilitates the selection and refinement of the best commensurate magnetic structure model by having all the analysis tools including Rietveld refinement in one place as part of GSAS-II. It also provides the chosen magnetic space group as one of the 1421 possible standard Belov–Neronova–Smirnova forms or equivalent non-standard versions.

Single crystals of NbF5, niobium(V) fluoride, have been obtained by the reaction of niobium metal in a stream of dilute elemental fluorine at 473 K and subsequent sublimation. The as-obtained bulk phase compound was shown to be pure by powder X-ray diffraction at 293 K and by IR and Raman spectroscopy. A single-crystal X-ray analysis was conducted at 100 K. In comparison to the previously reported structure model [Edwards (1964). J. Chem. Soc. pp. 3714–3718], the lattice parameters and fractional atom coordinates were determined to much higher precision and individual, anisotropic displacement parameters were refined for all atoms.

Lanthanide-containing materials are of inter­est in the field of crystal engin­eering because of their unique properties and distinct structure types. In this context, a new samarium–sodium heterometallic coordination polymer, poly[tetra­kis­(μ2-2-formyl-6-meth­oxy­phenolato)samarium(III)sodium(I)], {[SmNa(C8H7O3)4]·solvent}n (Sm-1), was synthesized and crystallized via slow evaporation from a mixture of ethanol and aceto­nitrile. The compound features alternating SmIII and NaI ions, which are linked by ortho-vanillin (o-vanillin) ligands to form a mono-periodic chain-like coordination polymer. The chains propagate along the [001] direction. Residual electron density of disordered solvent mol­ecules in the void space could not be reasonably modeled, thus the SQUEEZE function was applied. The structural, vibrational, and optical properties are reported.

3-Phenyl-2-(thio­phen-3-yl)-2,3-di­hydro-4H-pyrido[3,2-e][1,3]thia­zin-4-one (C17H12N2OS2, 1) and 2-(1H-indol-3-yl)-3-phenyl-2,3-di­hydro-4H-pyrido[3,2-e][1,3]thia­zin-4-one 0.438-hydrate (C21H15N3OS·0.438H2O, 2) crystallize in space groups P21/n and C2/c, respectively. The asymmetric unit in each case is comprised of two parent mol­ecules, albeit of mixed chirality in the case of 1 and of similar chirality in 2 with the enanti­omers occupying the neighboring asymmetric units. Structure 2 also has water mol­ecules (partial occupancies) that form continuous channels along the b-axis direction. The thia­zine rings in both structures exhibit an envelope conformation. Inter­molecular inter­actions in 1 are defined only by C—H⋯O and C—H⋯N hydrogen bonds between crystallographically independent mol­ecules. In 2, hydrogen bonds of the type N—H⋯O between independent mol­ecules and C—H⋯N(π) type, and π–π stacking inter­actions between the pyridine rings of symmetry-related mol­ecules are observed.

Tetra­kis(μ-acetato-κ2O:O')bis­{[1,3-bis­(2,6-diiso­propyl­phen­yl)imidazol-2-yl­idene-κC2]chromium(II)} tetra­hydro­furan disolvate, [Cr2(C2H3O2)4(C27H36N4)2]·2C4H8O or [Cr2(OAc)4(IDipp)2]·2C4H8O (1), and tetra­kis­(μ-acetato-κ2O:O')bis­{[1,3-bis­(2,4,6-tri­methyl­phen­yl)imidazol-2-yl­idene-κC2]chromium(II)}, {Cr2(C2H3O2)4(C21H24N2)2] or [Cr2(OAc)4(IMes)2] (2), were synthesized from anhydrous chromium(II) acetate [Cr2(OAc)4] and the corresponding NHC (NHC = N-heterocyclic carbene) in toluene as solvent. Both complexes crystallize in the triclinic system, space group Poverline{1}. The mol­ecular structures consist of Cr2(OAc)4 paddle-wheels that carry two terminal NHC ligands. This leads to a square-pyramidal coordination of the chromium atoms.

The pyrazolo­pyrimidine moiety in the title mol­ecule, C13H12N4S, is planar with the methyl­sulfanyl substituent lying essentially in the same plane. The benzyl group is rotated well out of this plane by 73.64 (6)°, giving the mol­ecule an approximate L shape. In the crystal, C—H⋯π(ring) inter­actions and C—H⋯S hydrogen bonds form tubes extending along the a axis. Furthermore, there are π–π inter­actions between parallel phenyl rings with centroid-to-centroid distances of 3.8418 (12) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.0%), H⋯N/N⋯H (17.6%) and H⋯C/C⋯H (17.0%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 76.45 Å3 and 6.39%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the cohesion of the crystal structure is dominated by the dispersion energy contributions.

The X-ray crystal structure data of 12-α-fluoro-3β-hy­droxy­olean-28,13β-olide methanol hemisolvate, 2C30H47FO3·CH3OH, (1), and 12-α-fluoro-3β-hy­droxy­taraxer-28,14β-olide methanol hemisolvate, 2C30H47FO3·CH3OH, (2), are described. The fluoro­lactonization of oleanolic acid using SelectfluorTM yielded a mixture of the six-membered δ-lactone (1) and the unusual seven-membered γ-lactone (2) following a 1,2-shift of methyl C-27 from C-14 to C-13.

Two new [1-(phenyl­sulfon­yl)-1H-indol-2-yl]methanamine derivatives, namely, N-(3-meth­oxy­phen­yl)-N-{[1-(phenyl­sulfon­yl)-1H-indol-2-yl]meth­yl}acetamide, C24H22N2O4S, (I), and N-(2,5-di­meth­oxy­phen­yl)-N-{[1-(phenyl­sulfon­yl)-1H-indol-2-yl]meth­yl}benzene­sulfonamide, C29H26N2O6S2, (II), reveal a nearly orthogonal orientation of their indole ring systems and sulfonyl-bound phenyl rings. The sulfonyl moieties adopt the anti-periplanar conformation. For both compounds, the crystal packing is dominated by C—H⋯O bonding [C⋯O = 3.312 (4)–3.788 (8) Å], with the structure of II exhibiting a larger number, but weaker bonds of this type. Slipped π–π inter­actions of anti­parallel indole systems are specific for I, whereas the structure of II delivers two kinds of C—H⋯π inter­actions at both axial sides of the indole moiety. These findings agree with the results of Hirshfeld surface analysis. The primary contributions to the surface areas are associated with the contacts involving H atoms. Although II manifests a larger fraction of the O⋯H/H⋯O contacts (25.8 versus 22.4%), most of them are relatively distal and agree with the corresponding van der Waals separations.

A host–guest supra­molecular inclusion complex was obtained from the co-crystallization of A1/A2-bromo­but­oxy-hy­droxy difunctionalized pillar[5]arene (PilButBrOH) with adipo­nitrile (ADN), C47H53.18Br0.82O10·C6H8N2. The adipo­nitrile guest is stabilized within the electron-rich cavity of the pillar[5]arene host via multiple C—H⋯O and C—H⋯π inter­actions. Both functional groups on the macrocyclic rim are engaged in supra­molecular inter­actions with an adjacent inclusion complex via hydrogen-bonding (O—H⋯N or C—H⋯Br) inter­actions, resulting in the formation of a supra­molecular dimer in the crystal structure.

Two new phenyl­sulfonyl­indole derivatives, namely, N-{[3-bromo-1-(phenyl­sulfon­yl)-1H-indol-2-yl]meth­yl}-N-(4-bromo-3-meth­oxy­phen­yl)benzene­sulfonamide, C28H22Br2N2O5S2, (I), and N,N-bis­{[3-bromo-1-(phenyl­sulfon­yl)-1H-indol-2-yl]meth­yl}benzene­sulfonamide, C36H27Br2N3O6S3, (II), reveal the impact of intra­molecular π–π inter­actions of the indole moieties as a factor not only governing the conformation of N,N-bis­(1H-indol-2-yl)meth­yl)amines, but also significantly influencing the crystal patterns. For I, the crystal packing is dominated by C—H⋯π and π–π bonding, with a particular significance of mutual indole–indole inter­actions. In the case of II, the mol­ecules adopt short intra­molecular π–π inter­actions between two nearly parallel indole ring systems [with the centroids of their pyrrole rings separated by 3.267 (2) Å] accompanied by a set of forced Br⋯O contacts. This provides suppression of similar inter­actions between the mol­ecules, while the importance of weak C—H⋯O hydrogen bonding to the packing naturally increases. Short contacts of the latter type [C⋯O = 3.389 (6) Å] assemble pairs of mol­ecules into centrosymmetric dimers with a cyclic R22(13) ring motif. These findings are consistent with the results of a Hirshfeld surface analysis and together they suggest a tool for modulating the supra­molecular behavior of phenyl­sulfonyl­ated indoles.

A hard X-ray single-shot spectrometer comprising thin, bent Si crystals has been developed for the Pohang Accelerator Laboratory X-ray Free-Electron Laser (XFEL), for detailed analysis of ultrafast 4.5–17 keV XFEL pulses with a high spectral resolution. This instrument facilitates shot-to-shot spectral structure monitoring and optimization of the operating conditions of the XFEL owing to its ability to provide comprehensive data on the spectral properties and fluctuations of self-amplified spontaneous emission, monochromatic and seeded XFEL modes.

In this work, we showed that the use of ethanol to increase image contrast when imaging cardiac tissue with synchrotron X-ray phase-contrast imaging (X-PCI) leads to heterogeneous tissue shrinkage, which has an impact on the 3D organization of the myocardium.

A slit-less wavelength-dispersive spectrometer design using a single-bounce monocapillary that aligns the sample on the Rowland circle, enhancing photon throughput and maintaining resolution. The compact design supports flexibility and reconfiguration in facilities without complex beamline infrastructure, significantly improving detection efficiency.

The observation of neutron interference using a triple Laue interferometer formed by two separate crystals opens the way to the construction and operation of skew-symmetric interferometers with extended arm separation and length. The specifications necessary for their successful operation are investigated here: most importantly, how the manufacturing tolerance and crystal alignments impact the interference visibility. In contrast with previous studies, both incoherent sources and the three-dimensional operation of the interferometer are considered. It is found that, with a Gaussian Schell model of an incoherent source, the integrated density of the particles leaving the interferometer is the same as that yielded by a coherent Gaussian source having a radius equal to the coherence length.

Developing semiconductor devices requires a fast and reliable source of strain information with high spatial resolution and strain sensitivity. This work investigates the strain in an axially heterostructured 180 nm-diameter GaInP nanowire with InP segments of varying lengths down to 9 nm, simultaneously probing both materials. Scanning X-ray diffraction (XRD) is compared with Bragg projection ptychography (BPP), a fast single-projection method. BPP offers a sufficient spatial resolution to reveal fine details within the largest segments, unlike scanning XRD. The spatial resolution affects the quantitative accuracy of the strain maps, where BPP shows much-improved agreement with an elastic 3D finite element model compared with scanning XRD. The sensitivity of BPP to small deviations from the Bragg condition is systematically investigated. The experimental confirmation of the model suggests that the large lattice mismatch of 1.52% is accommodated without defects.

Data collection at X-ray free electron lasers has particular experimental challenges, such as continuous sample delivery or the use of novel ultrafast high-dynamic-range gain-switching X-ray detectors. This can result in a multitude of data artefacts, which can be detrimental to accurately determining structure-factor amplitudes for serial crystallography or single-particle imaging experiments. Here, a new data-classification tool is reported that offers a variety of machine-learning algorithms to sort data trained either on manual data sorting by the user or by profile fitting the intensity distribution on the detector based on the experiment. This is integrated into an easy-to-use graphical user interface, specifically designed to support the detectors, file formats and software available at most X-ray free electron laser facilities. The highly modular design makes the tool easily expandable to comply with other X-ray sources and detectors, and the supervised learning approach enables even the novice user to sort data containing unwanted artefacts or perform routine data-analysis tasks such as hit finding during an experiment, without needing to write code.

Fluctuation X-ray scattering (FXS) offers a complementary approach for nano- and bioparticle imaging with an X-ray free-electron laser (XFEL), by extracting structural information from correlations in scattered XFEL pulses. Here a workflow is presented for single-particle structure determination using FXS. The workflow includes procedures for extracting the rotational invariants from FXS patterns, performing structure reconstructions via iterative phasing of the invariants, and aligning and averaging multiple reconstructions. The reconstruction pipeline is implemented in the open-source software xFrame and its functionality is demonstrated on several simulated structures.

Scintillator-based ZnS:Ag/6LiF neutron detectors have been under development at ISIS for more than three decades. Continuous research and development aim to improve detector capabilities, achieve better performance and meet the increasingly demanding requirements set by neutron instruments. As part of this program, a high-efficiency 2D position-sensitive scintillator detector with wavelength-shifting fibres has been developed for neutron-diffraction applications. The detector consists of a double scintillator-fibre layer to improve detection efficiency. Each layer is made up of two orthogonal fibre planes placed between two ZnS:Ag/6LiF scintillator screens. Thin reflective foils are attached to the front and back scintillators of each layer to minimize light cross-talk between layers. The detector has an active area of 192 × 192 mm with a square pixel size of 3 × 3 mm. As part of the development process of the double-layer detector, a single-layer detector was built, together with a prototype detector in which the two layers of the detector could be read out separately. Efficiency calculations and measurements of all three detectors are discussed. The novel double-layer detector has been installed and tested on the SXD diffractometer at ISIS. The detector performance is compared with the current scintillator detectors employed on SXD by studying reference crystal samples. More than a factor of 3 improvement in efficiency is achieved with the double-layer wavelength-shifting-fibre detector. Software routines for further optimizations in spatial resolution and uniformity of response have been implemented and tested for 2D detectors. The methods and results are discussed in this manuscript.

This study reports the synthesis and crystal structure determination of a novel CrTe3 phase using various experimental and theoretical methods. The average stoichiometry and local phase separation of this quenched high-pressure phase were characterized by ex situ synchrotron powder X-ray diffraction and total scattering. Several structural models were obtained using simulated annealing, but all suffered from an imperfect Rietveld refinement, especially at higher diffraction angles. Finally, a novel stoichiometrically correct crystal structure model was proposed on the basis of electron diffraction data and refined against powder diffraction data using the Rietveld method. Scanning electron microscopy–energy-dispersive X-ray spectrometry (EDX) measurements verified the targeted 1:3 (Cr:Te) average stoichiometry for the starting compound and for the quenched high-pressure phase within experimental errors. Scanning transmission electron microscopy (STEM)–EDX was used to examine minute variations of the Cr-to-Te ratio at the nanoscale. Precession electron diffraction (PED) experiments were applied for the nanoscale structure analysis of the quenched high-pressure phase. The proposed monoclinic model from PED experiments provided an improved fit to the X-ray patterns, especially after introducing atomic anisotropic displacement parameters and partial occupancy of Cr atoms. Atomic resolution STEM and simulations were conducted to identify variations in the Cr-atom site-occupancy factor. No significant variations were observed experimentally for several zone axes. The magnetic properties of the novel CrTe3 phase were investigated through temperature- and field-dependent magnetization measurements. In order to understand these properties, auxiliary theoretical investigations have been performed by first-principles electronic structure calculations and Monte Carlo simulations. The obtained results allow the observed magnetization behavior to be interpreted as the consequence of competition between the applied magnetic field and the Cr–Cr exchange interactions, leading to a decrease of the magnetization towards T = 0 K typical for antiferromagnetic systems, as well as a field-induced enhanced magnetization around the critical temperature due to the high magnetic susceptibility in this region.

The spatial orientation of α lamellae in a metastable β-Ti matrix of Timetal LCB (Ti–6.8 Mo–4.5 Fe–1.5 Al in wt%) was examined and the orientation of the hexagonal close-packed α lattice in the α lamella was determined. For this purpose, a combination of methods of small-angle X-ray scattering, scanning electron microscopy and electron backscatter diffraction was used. The habit planes of α laths are close to {111}β, which corresponds to (1320)α in the hexagonal coordinate system of the α phase. The longest α lamella direction lies approximately along one of the 〈110〉β directions which are parallel to the specific habit plane. Taking into account the average lattice parameters of the β and α phases in aged conditions in Timetal LCB, it was possible to index all main axes and faces of an α lath not only in the cubic coordinate system of the parent β phase but also in the hexagonal system of the α phase.

A deep-learning algorithm is proposed for the inpainting of Bragg coherent diffraction imaging (BCDI) patterns affected by detector gaps. These regions of missing intensity can compromise the accuracy of reconstruction algorithms, inducing artefacts in the final result. It is thus desirable to restore the intensity in these regions in order to ensure more reliable reconstructions. The key aspect of the method lies in the choice of training the neural network with cropped sections of diffraction data and subsequently patching the predictions generated by the model along the gap, thus completing the full diffraction peak. This approach enables access to a greater amount of experimental data for training and offers the ability to average overlapping sections during patching. As a result, it produces robust and dependable predictions for experimental data arrays of any size. It is shown that the method is able to remove gap-induced artefacts on the reconstructed objects for both simulated and experimental data, which becomes essential in the case of high-resolution BCDI experiments.

Using the well known Rn ratio method, a protocol has been elaborated for determining the lattice direction for the 15 most common cubic zone axis spot patterns. The method makes use of the lengths of the three shortest reciprocal-lattice vectors in each pattern and the angles between them. No prior pattern calibration is required for the method to work, as the Rn ratio method is based entirely on geometric relationships. In the first step the pattern is assigned to one of three possible pattern types according to the angles that are measured between the three reciprocal-lattice vectors. The lattice direction [uvw] and possible Bravais type(s) and Laue indices of the corresponding reflections can then be determined by using lookup tables. In addition to determining the lattice direction, this simple geometric analysis allows one to distinguish between the P, I and F Bravais lattices for spot patterns aligned along [013], [112], [114] and [233]. Moreover, the F lattice can always be uniquely identified from the [011] and [123] patterns.

Neutron diffraction beamlines have traditionally relied on deploying large detector arrays of 3He tubes or neutron-sensitive scintillators coupled with photomultipliers to efficiently probe crystallographic and microstructure information of a given material. Given the large upfront cost of custom-made data acquisition systems and the recent scarcity of 3He, new diffraction beamlines or upgrades to existing ones demand innovative approaches. This paper introduces a novel Timepix3-based event-mode imaging neutron diffraction detector system as well as first results of a silicon powder diffraction measurement made at the HIPPO neutron powder diffractometer at the Los Alamos Neutron Science Center. Notably, these initial measurements were conducted simultaneously with the 3He array on HIPPO, enabling direct comparison. Data reduction for this type of data was implemented in the MAUD code, enabling Rietveld analysis. Results from the Timepix3-based setup and HIPPO were benchmarked against McStas simulations, showing good agreement for peak resolution. With further development, systems such as the one presented here may substantially reduce the cost of detector systems for new neutron instrumentation as well as for upgrades of existing beamlines.

For a reliable characterization of materials and systems featuring multiple structural levels, a broad length scale from a few ångström to hundreds of nanometres must be analyzed and an extended Q range must be covered in X-ray and neutron scattering experiments. For certain samples or effects, it is advantageous to perform such characterization with a single instrument. Neutrons offer the unique advantage of contrast variation and matching by D-labeling, which is of great value in the characterization of natural or synthetic polymers. Some time-of-flight small-angle neutron scattering (TOF-SANS) instruments at neutron spallation sources can cover an extended Q range by using a broad wavelength band and a multitude of detectors. The detectors are arranged to cover a wide range of scattering angles with a resolution that allows both large-scale morphology and crystalline structure to be resolved simultaneously. However, for such analyses, the SANS instruments at steady-state sources operating in conventional monochromatic pinhole mode rely on additional wide-angle neutron scattering (WANS) detectors. The resolution must be tuned via a system of choppers and a TOF data acquisition option to reliably measure the atomic to mesoscale structures. The KWS-2 SANS diffractometer at Jülich Centre for Neutron Science allows the exploration of a wide Q range using conventional pinhole and lens focusing modes and an adjustable resolution Δλ/λ between 2 and 20%. This is achieved through the use of a versatile mechanical velocity selector combined with a variable slit opening and rotation frequency chopper. The installation of WANS detectors planned on the instrument required a detailed analysis of the quality of the data measured over a wide angular range with variable resolution. This article presents an assessment of the WANS performance by comparison with a McStas [Willendrup, Farhi & Lefmann (2004). Physica B, 350, E735–E737] simulation of ideal experimental conditions at the instrument.

High-energy X-ray diffraction methods can non-destructively map the 3D microstructure and associated attributes of metallic polycrystalline engineering materials in their bulk form. These methods are often combined with external stimuli such as thermo-mechanical loading to take snapshots of the evolving microstructure and attributes over time. However, the extreme data volumes and the high costs of traditional data acquisition and reduction approaches pose a barrier to quickly extracting actionable insights and improving the temporal resolution of these snapshots. This article presents a fully automated technique capable of rapidly detecting the onset of plasticity in high-energy X-ray microscopy data. The technique is computationally faster by at least 50 times than the traditional approaches and works for data sets that are up to nine times sparser than a full data set. This new technique leverages self-supervised image representation learning and clustering to transform massive data sets into compact, semantic-rich representations of visually salient characteristics (e.g. peak shapes). These characteristics can rapidly indicate anomalous events, such as changes in diffraction peak shapes. It is anticipated that this technique will provide just-in-time actionable information to drive smarter experiments that effectively deploy multi-modal X-ray diffraction methods spanning many decades of length scales.

This article demonstrates the feasibility of obtaining accurate pair distribution functions of thin amorphous films down to 80 nm, using modern laboratory-based X-ray sources. The pair distribution functions are obtained using a single diffraction scan without the requirement of additional scans of the substrate or of the air. By using a crystalline substrate combined with an oblique scattering geometry, most of the Bragg scattering of the substrate is avoided, rendering the substrate Compton scattering the primary contribution. By utilizing a discriminating energy filter, available in the latest generation of modern detectors, it is demonstrated that the Compton intensity can further be reduced to negligible levels at higher wavevector values. Scattering from the sample holder and the air is minimized by the systematic selection of pixels in the detector image based on the projected detection footprint of the sample and the use of a 3D-printed sample holder. Finally, X-ray optical effects in the absorption factors and the ratios between the Compton intensity of the substrate and film are taken into account by using a theoretical tool that simulates the electric field inside the film and the substrate, which aids in planning both the sample design and the measurement protocol.

A procedure is presented to exactly obtain the apparent average crystallite size (ACS) of powder samples using standard in-house powder diffraction experiments without any restriction originating from the Scherrer equation. Additionally, the crystallite size distribution within the sample can be evaluated. To achieve this, powder diffractograms are background corrected and long-range radial distribution functions G(r) up to 300 nm are calculated from the diffraction data. The envelope function fenv of G(r) is approximated by a procedure determining the absolute maxima of G(r) in a certain interval (r range). Fitting of an ACS distribution envelope function to this approximation gives the ACS and its distribution. The method is tested on diffractograms of LaB6 standard reference materials measured with different wavelengths to demonstrate the validity of the approach and to clarify the influence of the wavelength used. The latter results in a general description of the maximum observable average crystallite size, which depends on the instrument and wavelength used. The crystallite site distribution is compared with particle size distributions based on transmission electron microscopy investigations, providing an approximation of the average number of crystallites per particle.

A neutron time-of-flight (TOF) powder diffractometer with a continuous wide-angle array of detectors can be electronically focused to make a single pseudo-constant wavelength diffraction pattern, thus facilitating angle-dependent intensity corrections. The resulting powder diffraction peak profiles are affected by the neutron source emission profile and resemble the function currently used for TOF diffraction.

Here, a recently commissioned five-analyzer Johann spectrometer at the Inner Shell Spectroscopy beamline (8-ID) at the National Synchrotron Light Source II (NSLS-II) is presented. Designed for hard X-ray photon-in/photon-out spectroscopy, the spectrometer achieves a resolution in the 0.5–2 eV range, depending on the element and/or emission line, providing detailed insights into the local electronic and geometric structure of materials. It serves a diverse user community, including fields such as physical, chemical, biological, environmental and materials sciences. This article details the mechanical design, alignment procedures and data-acquisition scheme of the spectrometer, with a particular focus on the continuous asynchronous data-acquisition approach that significantly enhances experimental efficiency.

The design and first results of a high-transmission soft X-ray spectrometer operated at the X-SPEC double-undulator beamline of the KIT Light Source are presented. As a unique feature, particular emphasis was placed on optimizing the spectrometer transmission by maximizing the solid angle and the efficiencies of spectrometer gratings and detector. A CMOS detector, optimized for soft X-rays, allows for quantum efficiencies of 90% or above over the full energy range of the spectrometer, while simultaneously offering short readout times. Combining an optimized control system at the X-SPEC beamline with continuous energy scans (as opposed to step scans), the high transmission of the spectrometer, and the fast readout of the CMOS camera, enable the collection of entire rapid resonant inelastic soft X-ray scattering maps in less than 1 min. Series of spectra at a fixed energy can be taken with a frequency of up to 5 Hz. Furthermore, the use of higher-order reflections allows a very wide energy range (45 to 2000 eV) to be covered with only two blazed gratings, while keeping the efficiency high and the resolving power E/ΔE above 1500 and 3000 with low- and high-energy gratings, respectively.

Foreign exchange brand Travelex has announced its partners...

PayComplete has unveiled a report that...

The Next-Gen Technologies to Detect Fraud and Financial Crime Report 2024 highlights how banks, fintechs, and PSPs leverage AI and emerging tech to detect and combat advanced fraud.

We enumerate the 55083357 iso-edge subdivisions of six-dimensional translational lattices. We report on the use of the method of canonical forms that allows us to apply hashing techniques used in modern databases.

Source: Streetwise Reports 10/24/2024

Skyharbour Resources Ltd. (SYH:TSX.V; SYHBF:OTCQX; SC1P:FSE) announced that it has completed its earn-in requirements for a 51% interest at its co-flagship Russell Lake Uranium Project in the central core of Canada's Eastern Athabasca Basin in Saskatchewan.

The company and Rio Tinto have formed a joint venture (JV) to further explore the property, with Skyharbour holding 51% ownership interest and Rio Tinto holding 49%.

This summer, Skyharbour announced that in the first phase of drilling it had found what was historically the best uranium intercept mineralization at the project when hole RSL24-02 at the recently identified Fork Target returned a 2.5-meter-wide intercept of 0.721% U3O8 at a relatively shallow depth of 338.1 meters, including 2.99% U3O8 over 0.5 meters at 339.6 meters.

The second phase of drilling included three holes totaling 1,649 meters, with emphasis "at the MZE (M-Zone Extension) target, approximately 10 km northeast of the Fork target, identified prospective faulted graphitic gneiss accompanied by anomalous sandstone and basement geochemistry," Skyharbour said.

"The discovery of multi-percent, high-grade, sandstone-hosted uranium mineralization at a new target is a major breakthrough in the discovery process at Russell — something that hasn't been seen before at the project with the potential to quickly grow with more drilling," President and Chief Executive Officer Jordan Trimble said at the time.

ANT Survey, Upcoming Drilling Program

The company also announced on Thursday that it had completed an Ambient Noise Tomography (ANT) survey in preparation for further drilling at the Russell Lake Project, set to commence in the fall. The survey used Fleet Space Technologies' Exosphere technology to acquire 3D passive seismic velocity data over the highly prospective Grayling and Fork target areas, where previous drilling has intersected high-grade uranium mineralization.

"The ANT technology has been successfully employed in mapping significant sandstone and basement structures and associated alteration zones related to hydrothermal fluids pathways in the Athabasca Basin," the company said.

Results from the survey will be used to further refine drill targets for the upcoming drilling program. Skyharbour is fully funded and permitted for the follow-up fall drill campaign consisting of approximately 7,000 metres of drilling at its main Russell and Moore Projects, with 2,500 meters of drilling at Moore and 4,500 meters of drilling at Russell.

A Great Neighborhood

Russell Lake is a large, advanced-stage uranium exploration property totaling 73,294 hectares strategically located between Cameco's Key Lake and McArthur River projects and Denison's Wheeler River Project to the west, and Skyharbour's Moore project to the east.

"Skyharbour's acquisition of a majority interest in Russell Lake creates a large, nearly contiguous block of highly prospective uranium claims totaling 108,999 hectares between the Russell Lake and the Moore uranium projects," the company said.

Most of the historical exploration at Russell Lake was conducted before 2010, prior to the discovery of several major deposits in/around the Athabasca Basin, Skyharbour said.

Notable exploration targets on the property include the Grayling Zone, the M-Zone Extension target, the Little Man Lake target, the Christie Lake target, the Fox Lake Trail target and the newly identified Fork Zone target.

"More than 35 kilometers of largely untested prospective conductors in areas of low magnetic intensity also exist on the property," the company noted.

In an updated research note in July, Analyst Sid Rajeev of Fundamental Research Corp. wrote that Skyharbour "owns one of the largest portfolios among uranium juniors in the Athabasca Basin."

"Given the highly vulnerable uranium supply chain, we anticipate continued consolidation within the sector," wrote Rajeev, who rated the stock a Buy with a fair value estimate of CA$1.21 per share. "Additionally, the rapidly growing demand for energy from the AI (artificial intelligence) industry is likely to accelerate the adoption of nuclear power, which should, in turn, spotlight uranium juniors in the coming months."

The Catalyst: Uranium is 'BACK!'

The growth of AI, new data centers, electric vehicle (EV) adoption, and the need for more net-zero power means more nuclear energy and the uranium needed to fuel it.

Uranium prices are expected to move higher by the end of this quarter, when Trading Economics' global macro models and analyses forecast uranium to trade at US$84.15 per pound, Nuclear Newswire reported on Oct. 3. In another year, the site estimates that the metal will trade at US$91.80 per pound.

Just last month, Microsoft Corp. (MSFT:NASDAQ) announced a deal with Constellation Energy Group (CEG:NYSE) to restart and buy all of the power from one of the shut-down reactors at its infamous Three Mile Island plant in Pennsylvania and the Biden administration also announced a plan to restart the Palisades plant in Michigan.

Chris Temple, publisher of The National Investor, recently noted that with the Three Mile Island deal, "uranium/nuclear power is BACK!"[OWNERSHIP_CHART-6026]

"I've watched as the news has continued to point to uranium being in the early innings of this new bull market," Temple wrote. "Yet the markets have been yawning . . . until now."

Ownership and Share Structure

Management, insiders, and close business associates own approximately 5% of Skyharbour.

According to Reuters, President and CEO Trimble owns 1.6%, and Director David Cates owns 0.70%.

Institutional, corporate, and strategic investors own approximately 55% of the company. Denison Mines owns 6.3%, Rio Tinto owns 2.0%, Extract Advisors LLC owns 9%, Alps Advisors Inc. owns 9.91%, Mirae Asset Global Investments (U.S.A) L.L.C. owns 6.29%, Sprott Asset Management L.P. owns 1.5%, and Incrementum AG owns 1.18%, Reuters reported.

There are 182.53 million shares outstanding with 178 million free float traded shares, while the company has a market cap of CA$88.53 million and trades in a 52-week range of CA$0.31 and CA$0.64.

Sign up for our FREE newsletter at: www.streetwisereports.com/get-news

Important Disclosures:

1. Skyharbour Resources Ltd. is a billboard sponsor of Streetwise Reports and pays SWR a monthly sponsorship fee between US$4,000 and US$5,000.
2. Steve Sobek wrote this article for Streetwise Reports LLC and provides services to Streetwise Reports as an employee.
3. This article does not constitute investment advice and is not a solicitation for any investment. Streetwise Reports does not render general or specific investment advice and the information on Streetwise Reports should not be considered a recommendation to buy or sell any security. Each reader is encouraged to consult with his or her personal financial adviser and perform their own comprehensive investment research. By opening this page, each reader accepts and agrees to Streetwise Reports' terms of use and full legal disclaimer. Streetwise Reports does not endorse or recommend the business, products, services or securities of any company.

For additional disclosures, please click here.

( Companies Mentioned: SYH:TSX.V; SYHBF:OTCQX; SC1P:FSE, )

Full Text:

After 16 years of dedicated planning and engineering, scientists at the U.S. Department of Energy's (DOE) Brookhaven National Laboratory have completed a 3.2 gigapixel sensor array for the camera that will be used in the Large Synoptic Survey Telescope (LSST), a massive telescope that will observe the universe like never before. The digital sensor array is composed of about 200 16-megapixel sensors, divided into 21 modules called "rafts." Each raft can function on its own, but when combined, they will view an area of sky that can fit more than 40 full moons in a single image. Researchers will stitch these images together to create a time-lapse movie of the complete visible universe accessible from Chile. Currently under construction on a mountaintop in Chile, LSST is designed to capture the most complete images of our universe that have ever been achieved. The project to build the telescope facility and camera is a collaborative effort among more than 30 institutions from around the world, and it is primarily funded by DOE's Office of Science and the National Science Foundation.

Image credit: SLAC National Accelerator Laboratory

Source: Streetwise Reports 11/06/2024

Golden Cariboo Resources Ltd. (GCC:CSE; GCCFF:OTC; A0RLEP:WKN; 3TZ:FSE) has reported encouraging results from its 2024 field campaign. During the exploration, the company collected 16 rock samples from the Halo zone, North Hixon zone, and Pioneer area. These samples revealed promising gold mineralization in the region. Notable highlights from the Halo zone include grab samples from newly exposed outcrops, with assays reaching 8.47 g/t Au (grams per tonne, gold), 6.59 g/t Au, and 2.39 g/t Au. These samples were taken from altered andesite tuff with quartz-carbonate veins located approximately 101 meters northeast of the nearest drill collar.

Sampling near the Pioneer showing, situated one-kilometer north-northwest of the Halo zone, also returned assays of 1.13 g/t Au and 0.40 g/t Au. The fieldwork's findings have significantly extended the strike length of known gold mineralization by one kilometer and expanded the surface footprint of mineralization to the northeast. Despite challenging glacial cover, Golden Cariboo's team continues to uncover significant gold-bearing outcrops.

The report also underscored the strategic advantages of the property's location, infrastructure, and proximity to Highway 97, which reduces exploration and operational costs. Wortel detailed Golden Cariboo's drilling campaign, which includes results such as Hole QGQ24-013, which intersected 136.51 meters at 1.77 g/t gold, including a higher-grade interval of 23.89 meters at 3.32 g/t gold.

Valuation metrics from the report included a projected fair value of CA$0.40 per share, representing a 74% potential upside from the current trading price of CA$0.23, and doesn't include the added value from recent, significant exploration success. Despite acknowledging the high risks associated with early-stage exploration projects, Couloir Capital emphasized the long-term value potential in a Tier 1 mining jurisdiction, reinforced by the company's experienced management team and promising geological trends.

Frank Callaghan, President and CEO of Golden Cariboo, stated in the news release, "Although there is a lot of glacial cover on this project, our geologists still managed to find new gold-bearing outcrops in areas of great significance. We have now expanded the surface footprint of gold mineralization at the Halo zone to the northeast and increased the strike length of our gold trend. We're in a very large gold system that is being demonstrated by multiple, varied work programs."

Mining and Metals Market

On October 29, Kitco reported that gold prices had reached nearly US$2,800. This price represents a 35% increase for the year. The rise was attributed to multiple factors, including "geopolitical conflicts, Federal Reserve interest rate normalization, continued strong demand from global central banks, and uncertainties about the upcoming presidential election and potential fiscal stimulus." Analysts at Kitco described this combination of elements as a "perfect storm." They noted it had driven investor sentiment and reinforced gold's value as a hedge against economic turmoil.

LiveMint, on October 30, highlighted the substantial returns seen in gold over the past year. Despite this impressive performance, some analysts expressed caution regarding gold's future trajectory. Ajay Kedia, Director of Kedia Advisory, suggested that while gold prices may see a short-term rally, "investors may have to remain cautious on the yellow metal in the second half of 2025." Kedia noted that gold prices could experience profit-taking and a slowdown if interest rate cuts by the Federal Reserve do not materialize as quickly as expected. Nonetheless, gold has continued to serve as a preferred asset for those seeking stability, especially in times of economic and political uncertainty.

In a November 4 report, Egon von Greyerz, Founder and Chairman of Matterhorn Asset Management, provided a historical perspective on gold's role in preserving wealth. Von Greyerz discussed how gold had consistently retained value, even as fiat currencies depreciated over time. He emphasized, "Gold held in the investor's name in safe vaults and jurisdictions outside the financial system is the ultimate form of wealth preservation." Von Greyerz also pointed to gold's outperformance since the 1970s, stating that gold had increased 78 times since President Nixon ended the gold standard in 1971. He argued that gold's journey was "only starting now," citing the ongoing destruction of fiat money value through global debt expansion and monetary policies.

Cariboo Catalysts

According to Golden Cariboo Resources' Q1 2024 investor presentation, the company is advancing exploration on its 3,814-hectare Quesnelle Gold Quartz Mine property, located in British Columbia's historic Cariboo Mining District. The asset benefits from 160 years of mining history and is road-accessible, facilitating year-round exploration. The 2024 exploration program, including trenching and a proposed 2,500-5,000m Phase 2 drilling campaign, aims to delineate the gold system further and complete a National Instrument 43-101 compliant resource estimate.

The property, encircled by Osisko Development Corp. on three sides, holds the potential for high-grade, multi-ounce gold targets. Management is focusing on a multi-phase exploration strategy. This includes trenching to assess shallow overburden and mapping and sampling to refine drill targets. The team's experience and the property's historical and geological significance position Golden Cariboo as a promising exploration venture.

The proposed drilling and development efforts reflect a systematic approach to unlocking value in this underexplored yet historically significant gold camp as the company progresses toward realizing a resource estimate.

Expert Analysis

Golden Cariboo Resources Inc. received favorable coverage from Couloir Capital in a report released on September 3, 2024. Senior Mining Analyst Ron Wortel issued a Buy recommendation for the company, noting the significant potential for discovering a large gold resource at the Quesnelle Gold Quartz property. Wortel highlighted that the property, located in British Columbia's historic Cariboo Mining District, lies along the same geological trend as Osisko Development's projects, suggesting the possibility of tapping into similar high-grade mineralization systems.

The report also underscored the strategic advantages of the property's location, infrastructure, and proximity to Highway 97, which reduces exploration and operational costs. Wortel detailed Golden Cariboo's drilling campaign, pointing out positive early results, such as Hole QGQ24-08, which intersected 263 meters at 0.29 g/t gold, including a higher-grade interval of 200 meters at 0.58 g/t gold. The analyst described these findings as indicative of "bulk-tonnage targets," with visible gold observed in several drill cores, bolstering the outlook for continued exploration success. [OWNERSHIP_CHART-11131]

Valuation metrics from the report included a projected fair value of CA$0.40 per share, representing a 286% potential upside from the current trading price of CA$0.14. Despite acknowledging the high risks associated with early-stage exploration projects, Couloir Capital emphasized the long-term value potential in a Tier 1 mining jurisdiction, reinforced by the company's experienced management team and promising geological trends.

Ownership and Share Structure

According to Golden Cariboo, management and insiders own 30% of Golden Cariboo Resources. President and CEO Frank Callaghan owns 16.45% or 6.93 million shares; Elaine Callaghan has 0.97% or 0.41 million shares; Director Andrew Rees has 0.79% or 0.33 million shares; and Director Laurence Smoliak has 0.3% or 0.13 million shares.

Retail investors hold the remaining. There are no institutional investors.

The company said it has 50.3 million shares outstanding, 24.83 million warrants, and 3.8 million options.

Its market cap is CA$9.7 million. Over the past 52 weeks, Golden Cariboo has traded between CA$0.08 and CA$0.36 per share.

Sign up for our FREE newsletter at: www.streetwisereports.com/get-news

Important Disclosures:

1. Golden Cariboo Resources Ltd. has a consulting relationship with Street Smart an affiliate of Streetwise Reports. Street Smart Clients pay a monthly consulting fee between US$8,000 and US$20,000.
2. As of the date of this article, officers and/or employees of Streetwise Reports LLC (including members of their household) own securities of Golden Cariboo Resources Ltd.
3. James Guttman wrote this article for Streetwise Reports LLC and provides services to Streetwise Reports as an independent contractor.
4. This article does not constitute investment advice and is not a solicitation for any investment. Streetwise Reports does not render general or specific investment advice and the information on Streetwise Reports should not be considered a recommendation to buy or sell any security. Each reader is encouraged to consult with his or her personal financial adviser and perform their own comprehensive investment research. By opening this page, each reader accepts and agrees to Streetwise Reports' terms of use and full legal disclaimer. Streetwise Reports does not endorse or recommend the business, products, services or securities of any company.

For additional disclosures, please click here.

( Companies Mentioned: GCC:CSE; GCCFF:OTC; A0RLEP:WKN;3TZ:FSE, )

Over the past century, technological advancements have vastly improved volcano monitoring. One key innovation was the introduction of modern borehole tiltmeters, devices that measure very small changes in the inclination of the volcano’s surface.  

Full Text:

Needle pricks not your thing? A team of National Science Foundation-funded scientists is developing wearable skin sensors that can detect what's in your sweat. They hope that one day, monitoring perspiration could bypass the need for more invasive procedures like blood draws, and provide real-time updates on health problems such as dehydration or fatigue. In a new paper, the team describes a new sensor design that can be rapidly manufactured using a "roll-to-roll" processing technique that essentially prints the sensors onto a sheet of plastic like words on a newspaper. They used the sensors to monitor the sweat rate, and the electrolytes and metabolites in sweat, from volunteers who were exercising, and others who were experiencing chemically induced perspiration. The new sensors contain a spiraling microscopic tube, or microfluidic, that wicks sweat from the skin. By tracking how fast the sweat moves through the microfluidic, the sensors can report how much a person is sweating, or their sweat rate. The microfluidics are also outfitted with chemical sensors that can detect concentrations of electrolytes like potassium and sodium, and metabolites like glucose.

Image credit: Bizen Maskey/Sunchon National University

Skyharbour Resources Ltd. (SYH:TSX.V; SYHBF:OTCQX; SC1P:FSE) has completed its earn-in requirements for a 51% interest at the Russell Lake Uranium Project in the central core of Canada's Eastern Athabasca Basin in Saskatchewan. This comes as the need for more net-zero power is sparking a rebirth of the nuclear industry.

• Salary negotiable for applicants with prior law enforcement, detention, or corrections experience.  
• Shift deferential of $2 an hour provided for night shift.
• Detention Officers with advanced degrees and specific law enforcement certificates will receive extra pay. 
• A salary increase is given annually upon a successful performance review (dependent upon budget availability).
• Bilingual extra duty pay is provided upon successful completion of testing (dependent upon budget availability). 
   

Jeff Carpenter, who will begin new duties as Cooperative Extension Director on September 1, 2010, will oversee delivery of services to meet the Extension mission of sustaining agriculture and forestry, protecting the environment, maintaining viable communities, developing responsible youth and developing strong, healthy and safe families.

The North Carolina Veterans Park in Fayetteville includes a visitor�s center, gardens, fountains, sculpture and displays. Five Catawba County residents, including World War II veteran Carmie Cook, had a �hand� in the park�s creation.

Suzanne M. White, who has managed comprehensive library programs, services and personnel at two full service library branches in Rowan County for more than seven years, and has had a successful career in library services spanning more than twenty years, has been named Catawba County�s new Library Director. White succeeds Karen Foss, who will retire on February 1, 2013, after serving as the County�s Library Director since July 1999.

Evidence exists linking three cancers and two other health problems with chemicals used in herbicides in the Vietnam War, a committee of the Institute of Medicine (IOM) has concluded.