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EMhub: a web platform for data management and on-the-fly processing in scientific facilities

Most scientific facilities produce large amounts of heterogeneous data at a rapid pace. Managing users, instruments, reports and invoices presents additional challenges. To address these challenges, EMhub, a web platform designed to support the daily operations and record-keeping of a scientific facility, has been introduced. EMhub enables the easy management of user information, instruments, bookings and projects. The application was initially developed to meet the needs of a cryoEM facility, but its functionality and adaptability have proven to be broad enough to be extended to other data-generating centers. The expansion of EMHub is enabled by the modular nature of its core functionalities. The application allows external processes to be connected via a REST API, automating tasks such as folder creation, user and password generation, and the execution of real-time data-processing pipelines. EMhub has been used for several years at the Swedish National CryoEM Facility and has been installed in the CryoEM center at the Structural Biology Department at St. Jude Children's Research Hospital. A fully automated single-particle pipeline has been implemented for on-the-fly data processing and analysis. At St. Jude, the X-Ray Crystallography Center and the Single-Molecule Imaging Center have already expanded the platform to support their operational and data-management workflows.




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The curious case of proton migration under pressure in the malonic acid and 4,4'-bi­pyridine cocrystal

In the search for new active pharmaceutical ingredients, the precise control of the chemistry of cocrystals becomes essential. One crucial step within this chemistry is proton migration between cocrystal coformers to form a salt, usually anticipated by the empirical ΔpKa rule. Due to the effective role it plays in modifying intermolecular distances and interactions, pressure adds a new dimension to the ΔpKa rule. Still, this variable has been scarcely applied to induce proton-transfer reactions within these systems. In our study, high-pressure X-ray diffraction and Raman spectroscopy experiments, supported by DFT calculations, reveal modifications to the protonation states of the 4,4'-bi­pyridine (BIPY) and malonic acid (MA) cocrystal (BIPYMA) that allow the conversion of the cocrystal phase into ionic salt polymorphs. On compression, neutral BIPYMA and monoprotonated (BIPYH+MA−) species coexist up to 3.1 GPa, where a phase transition to a structure of P21/c symmetry occurs, induced by a double proton-transfer reaction forming BIPYH22+MA2−. The low-pressure C2/c phase is recovered at 2.4 GPa on decompression, leading to a 0.7 GPa hysteresis pressure range. This is one of a few studies on proton transfer in multicomponent crystals that shows how susceptible the interconversion between differently charged species is to even slight pressure changes, and how the proton transfer can be a triggering factor leading to changes in the crystal symmetry. These new data, coupled with information from previous reports on proton-transfer reactions between coformers, extend the applicability of the ΔpKa rule incorporating the pressure required to induce salt formation.




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A modified phase-retrieval algorithm to facilitate automatic de novo macromolecular structure determination in single-wavelength anomalous diffraction

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.




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Many locks to one key: N-acetyl­neuraminic acid binding to proteins

Sialic acids play crucial roles in cell surface glycans of both eukaryotic and prokaryotic organisms, mediating various biological processes, including cell–cell interactions, development, immune response, oncogenesis and host–pathogen interactions. This review focuses on the β-anomeric form of N-acetyl­neuraminic acid (Neu5Ac), particularly its binding affinity towards various proteins, as elucidated by solved protein structures. Specifically, we delve into the binding mechanisms of Neu5Ac to proteins involved in sequestering and transporting Neu5Ac in Gram-negative bacteria, with implications for drug design targeting these proteins as antimicrobial agents. Unlike the initial assumptions, structural analyses revealed significant variability in the Neu5Ac binding pockets among proteins, indicating diverse evolutionary origins and binding modes. By comparing these findings with existing structures from other systems, we can effectively highlight the intricate relationship between protein structure and Neu5Ac recognition, emphasizing the need for tailored drug design strategies to inhibit Neu5Ac-binding proteins across bacterial species.




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In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry

The advent of serial crystallography has rejuvenated and popularized room-temperature X-ray crystal structure determination. Structures determined at physiological temperature reveal protein flexibility and dynamics. In addition, challenging samples (e.g. large complexes, membrane proteins and viruses) form fragile crystals that are often difficult to harvest for cryo-crystallography. Moreover, a typical serial crystallography experiment requires a large number of microcrystals, mainly achievable through batch crystallization. Many medically relevant samples are expressed in mammalian cell lines, producing a meager quantity of protein that is incompatible with batch crystallization. This can limit the scope of serial crystallography approaches. Direct in situ data collection from a 96-well crystallization plate enables not only the identification of the best diffracting crystallization condition but also the possibility for structure determination under ambient conditions. Here, we describe an in situ serial crystallography (iSX) approach, facilitating direct measurement from crystallization plates mounted on a rapidly exchangeable universal plate holder deployed at a microfocus beamline, ID23-2, at the European Synchrotron Radiation Facility. We applied our iSX approach on a challenging project, autotaxin, a therapeutic target expressed in a stable human cell line, to determine the structure in the lowest-symmetry P1 space group at 3.0 Å resolution. Our in situ data collection strategy provided a complete dataset for structure determination while screening various crystallization conditions. Our data analysis reveals that the iSX approach is highly efficient at a microfocus beamline, improving throughput and demonstrating how crystallization plates can be routinely used as an alternative method of presenting samples for serial crystallography experiments at synchrotrons.




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From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion

3D electron diffraction (3DED) is increasingly employed to determine molec­ular and crystal structures from micro-crystals. Indomethacin is a well known, marketed, small-molecule non-steroidal anti-inflammatory drug with eight known polymorphic forms, of which four structures have been elucidated to date. Using 3DED, we determined the structure of a new ninth polymorph, σ, found within an amorphous solid dispersion, a product formulation sometimes used for active pharmaceutical ingredients with poor aqueous solubility. Subsequently, we found that σ indomethacin can be produced from direct solvent evaporation using di­chloro­methane. These results demonstrate the relevance of 3DED within drug development to directly probe product formulations.




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Supramolecular architectures in multicomponent crystals of imidazole-based drugs and tri­thio­cyanuric acid

The structures of three multicomponent crystals formed with imidazole-based drugs, namely metronidazole, ketoconazole and miconazole, in conjunction with tri­thio­cyanuric acid are characterized. Each of the obtained adducts represents a different category of crystalline molecular forms: a cocrystal, a salt and a cocrystal of salt. The structural analysis revealed that in all cases, the N—H⋯N hydrogen bond is responsible for the formation of acid–base pairs, regardless of whether proton transfer occurs or not, and these molecular pairs are combined to form unique supramolecular motifs by centrosymmetric N—H⋯S interactions between acid molecules. The complex intermolecular forces acting in characteristic patterns are discussed from the geometric and energetic perspectives, involving Hirshfeld surface analysis, pairwise energy estimation, and natural bond orbital calculations.




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Crystal structure and Hirshfeld surface analysis of (E)-2-[2-(2-amino-1-cyano-2-oxo­ethyl­idene)hydrazin-1-yl]benzoic acid N,N-di­methylformamide monosolvate

In the title compound, C10H8N4O3·C3H7NO, the asymmetric unit contains two crystallographically independent mol­ecules A and B, each of which has one DMF solvate mol­ecule. Mol­ecules A and B both feature intra­molecular N—H⋯O hydrogen bonds, forming S(6) ring motifs and consolidating the mol­ecular configuration. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds connect mol­ecules A and B, forming R22(8) ring motifs. Weak C—H⋯O inter­actions link the mol­ecules, forming layers parallel to the (overline{2}12) plane. The DMF solvent mol­ecules are also connected to the main mol­ecules (A and B) by N—H⋯O hydrogen bonds. π–π stacking inter­actions [centroid-to-centroid distance = 3.8702 (17) Å] between the layers also increase the stability of the mol­ecular structure in the third dimension. According to the Hirshfeld surface study, O⋯H/H⋯O inter­actions are the most significant contributors to the crystal packing (27.5% for mol­ecule A and 25.1% for mol­ecule B).




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Crystal structures of the alkali aluminoboracites A4B4Al3O12Cl (A = Li, Na)

Single crystals of alkali aluminoboracites, A4B4Al3O12Cl (A = Li, Na), were grown using the self-flux method, and their isotypic cubic crystal structures were determined by single-crystal X-ray diffraction. Na4B4Al3O12Cl is the first reported sodium boracite, and its lattice parameter [13.5904 (1) Å] is the largest among the boracites consisting of a cation–oxygen framework reported so far. For both crystals, structure models refined in the cubic space group Foverline{4}3c, which assume that all cubic octant subcells in the unit cell are equivalent, converged with R1 factors of ∼0.03. However, the presence of weak hhl reflections with odd h and l values indicates that refinements in the space group F23, which presume a checkerboard-like ordering of two types of subcells with slightly different atomic positions, are more appropriate.




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Crystal structure and characterization of a new one-dimensional copper(II) coordination polymer containing a 4-amino­benzoic acid ligand

A CuII coordination polymer, catena-poly[[[aqua­copper(II)]-bis­(μ-4-amino­benz­o­ato)-κ2N:O;κ2O:N] monohydrate], {[Cu(pABA)2(H2O)]·H2O}n (pABA = p-amino­benzoate, C7H4NO2−), was synthesized and characterized. It exhibits a one-dimensional chain structure extended into a three-dimensional supra­molecular assembly through hydrogen bonds and π–π inter­actions. While the twinned crystal shows a metrically ortho­rhom­bic lattice and an apparent space group Pbcm, the true symmetry is monoclinic (space group P2/c), with disordered Cu atoms and mixed roles of water mol­ecules (aqua ligand/crystallization water). The luminescence spectrum of the complex shows an emission at 345 nm, cf. 349 nm for pABAH.




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Crystal structure and Hirshfeld surface analysis of 4,4'-di­meth­oxy­biphenyl-3,3',5,5'-tetra­carb­oxy­lic acid dihydrate

In the crystal of the title compound, C18H14O10·2H2O, the arene rings of the biphenyl moiety are tilted at an angle of 24.3 (1)°, while the planes passing through the carboxyl groups are rotated at angles of 8.6 (1) and 7.7 (1)° out of the plane of the benzene ring to which they are attached. The crystal structure is essentially stabilized by O—H⋯O bonds. Here, the carboxyl groups of neighbouring host mol­ecules are connected by cyclic R22(8) synthons, leading to the formation of a three-dimensional network. The water mol­ecules in turn form helical supra­molecular strands running in the direction of the crystallographic c-axis (chain-like water clusters). The second H atom of each water mol­ecule provides a link to a meth­oxy O atom of the host mol­ecule. A Hirshfeld surface analysis was performed to qu­antify the contributions of the different inter­molecular inter­actions, indicating that the most important contributions to the crystal packing are from H⋯O/O⋯H (37.0%), H⋯H (26.3%), H⋯C/C⋯H (18.5%) and C⋯O/O⋯C (9.5%) inter­actions.




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Synthesis, characterization and supra­molecular analysis for (E)-3-(pyridin-4-yl)acrylic acid

The title compound, C8H7NO2, crystallizes as prismatic colourless crystals in space group Poverline{1}, with one mol­ecule in the asymmetric unit. The pyridine ring is fused to acrylic acid, forming an almost planar structure with an E-configuration about the double bond with a torsion angle of −6.1 (2)°. In the crystal, strong O—H⋯N inter­actions link the mol­ecules, forming chains along the [101] direction. Weak C—H⋯O inter­actions link adjacent chains along the [100] direction, generating an R22(14) homosynthon. Finally, π–π stacking inter­actions lead to the formation of the three-dimensional structure. The supra­molecular analysis was supported by Hirshfeld surface and two-dimensional fingerprint plot analysis, indicating that the most abundant contacts are associated with H⋯H, O⋯H/H⋯O, N⋯H/H⋯N and C⋯H/H⋯C inter­actions.




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Crystal structure and Hirshfeld surface analysis of (Z)-4-({[2-(benzo[b]thio­phen-3-yl)cyclo­pent-1-en-1-yl]meth­yl}(phen­yl)amino)-4-oxobut-2-enoic acid

In the title compound, C24H21NO3S, the cyclopentene ring adopts an envelope conformation. In the crystal, mol­ecules are linked by C—H⋯π inter­actions, forming ribbons along the a axis. Inter­molecular C—H⋯O hydrogen bonds connect these ribbons to each other, forming layers parallel to the (0overline{1}1) plane. The mol­ecular packing is strengthened by van der Waals inter­actions between the layers. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 46.0%, C⋯H/H⋯C 21.1%, O⋯H/H⋯O 20.6% and S⋯H/H⋯S 9.0%.




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Crystal structure of bis­{2-[5-(3,4,5-tri­meth­oxyphenyl)-4H-1,2,4-triazol-3-yl]pyridine}palladium(II) bis­(tri­fluoro­acetate) tri­fluoro­acetic acid disolvate

The new palladium(II) complex, [Pd(C16H16N4O3)2](CF3COO)2·2CF3COOH, crystallizes in the triclinic space group Poverline{1} with the asymmetric unit containing half the cation (PdII site symmetry Ci), one tri­fluoro­actetate anion and one co-crystallized tri­fluoro­acetic acid mol­ecule. Two neutral chelating 2-[5-(3,4,5-tri­meth­oxy­phen­yl)-4H-1,2,4-triazol-3-yl]pyridine ligands coordinate to the PdII ion through the triazole-N and pyridine-N atoms in a distorted trans-PdN4 square-planar configuration [Pd—N 1.991 (2), 2.037 (2) Å; cis N—Pd—N 79.65 (8), 100.35 (8)°]. The complex cation is quite planar, except for the methoxo groups (δ = 0.117 Å for one of the C atoms). The planar configuration is supported by two intra­molecular C—H⋯N hydrogen bonds. In the crystal, the π–π-stacked cations are arranged in sheets parallel to the ab plane that are flanked on both sides by the tri­fluoro­acetic acid–tri­fluoro­acetate anion pairs. Apart from classical N/O—H⋯O hydrogen-bonding inter­actions, weak C—H⋯F/N/O contacts consolidate the three-dimensional architecture. Both tri­fluoro­acetic moieties were found to be disordered over two resolvable positions with a refined occupancy ratio of 0.587 (1):0.413 (17) and 0.530 (6):0.470 (6) for the protonated and deprotonated forms, respectively.




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Crystal structure and Hirshfeld surface analysis of (Z)-4-oxo-4-{phen­yl[(thio­phen-2-yl)meth­yl]amino}­but-2-enoic acid

In the title compound, C15H13NO3S, the mol­ecular conformation is stable with the intra­molecular O—H⋯O hydrogen bond forming a S(7) ring motif. In the crystal, mol­ecules are connected by C—H⋯O hydrogen bonds, forming C(8) chains running along the a-axis direction. Cohesion of the packing is provided by weak van der Waals inter­actions between the chains. A Hirshfeld surface analysis was undertaken to investigate and qu­antify the inter­molecular inter­actions. The thio­phene ring is disordered in a 0.9466 (17):0.0534 (17) ratio over two positions rotated by 180°.




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Crystal structure of Staudtienic acid, a diterpenoid from Staudtia kamerunensis Warb. (Myristicaceae)

This title compound, C20H26O2, was isolated from the benzene fraction of the stem bark of Staudtia kamerunensis Warb. (Myristicaceae) using column chromatography techniques over silica gel. The compound was fully characterized by single-crystal X-ray diffraction, one and two-dimensional NMR spectroscopy, IR and MS spectrometry. The compound has two fused cyclo­hexane rings attached to a benzene ring, with a carb­oxy­lic acid on C-4. This cyclo­hexene ring has a chair conformation while the other adopts a half-chair conformation. The benzene ring is substituted with a propenyl moiety. The structure is characterized by inter­molecular O—H⋯O hydrogen bonds, two C—H⋯O intra­molecular hydrogen bonds and two C—H⋯π inter­actions. The mol­ecular structure confirms previous studies carried out by spectroscopic techniques.




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Structural determination of oleanane-28,13β-olide and taraxerane-28,14β-olide fluoro­lactonization products from the reaction of oleanolic acid with SelectfluorTM

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.




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8-Hy­droxy­quinolinium tri­chlorido­(pyridine-2,6-di­carb­oxy­lic acid-κ3O,N,O')copper(II) dihydrate

The title compound, (C9H8NO)[CuCl3(C7H5NO4)]·2H2O, was prepared by reacting CuII acetate dihydrate, solid 8-hy­droxy­quinoline (8-HQ), and solid pyridine-2,6-di­carb­oxy­lic acid (H2pydc), in a 1:1:1 molar ratio, in an aqueous solution of dilute hydro­chloric acid. The CuII atom exhibits a distorted CuO2NCl3 octa­hedral geometry, coordinating two oxygen atoms and one nitro­gen atom from the tridentate H2pydc ligand and three chloride atoms; the nitro­gen atom and one chloride atom occupy the axial positions with Cu—N and Cu—Cl bond lengths of 2.011 (2) Å and 2.2067 (9) Å, respectively. In the equatorial plane, the oxygen and chloride atoms are arranged in a cis configuration, with Cu—O bond lengths of 2.366 (2) and 2.424 (2) Å, and Cu—Cl bond lengths of 2.4190 (10) and 2.3688 (11) Å. The asymmetric unit contains 8-HQ+ as a counter-ion and two uncoordinated water mol­ecules. The crystal structure features strong O—H⋯O and O—H⋯Cl hydrogen bonds as well as weak inter­actions including C—H⋯O, C—H⋯Cl, Cu—Cl⋯π, and π–π, which result in a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing involving the main residues are from H⋯Cl/Cl⋯H inter­actions, contributing 40.3% for the anion. Weak H⋯H contacts contribute 13.2% for the cation and 28.6% for the anion.




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Crystal structures of two different multi-component crystals consisting of 1-(3,4-di­meth­oxy­benz­yl)-6,7-di­meth­oxy­iso­quinoline and fumaric acid

Two different multi-component crystals consisting of papaverine [1-(3,4-di­meth­oxy­benz­yl)-6,7-di­meth­oxy­iso­quinoline, C20H21NO4] and fumaric acid [C4H4O4] were obtained. Single-crystal X-ray structure analysis revealed that one, C20H21NO4·1.5C4H4O4 (I), is a salt co-crystal composed of salt-forming and non-salt-forming mol­ecules, and the other, C20H21NO4·0.5C4H4O4 (II), is a salt–co-crystal inter­mediate (i.e., in an inter­mediate state between a salt and a co-crystal). In this study, one state (crystal structure at 100 K) within the salt–co-crystal continuum is defined as the ‘inter­mediate’.




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Crystal structure of an aceto­nitrile solvate of 2-(3,4,5-triphen­ylphen­yl)acetic acid

Crystal growth of 2-(3,4,5-triphen­ylphen­yl)acetic acid (1) from aceto­nitrile yields a monosolvate, C26H20O2·CH3CN, of the space group P1. In the crystal, the title mol­ecule adopts a conformation in which the three phenyl rings are arranged in a paddlewheel-like fashion around the central arene ring and the carboxyl residue is oriented nearly perpendicular to the plane of this benzene ring. Inversion-symmetric dimers of O—H⋯O-bonded mol­ecules of 1 represent the basic supra­molecular entities of the crystal structure. These dimeric mol­ecular units are further linked by C—H⋯O=C bonds to form one-dimensional supra­molecular aggregates running along the crystallographic [111] direction. Weak Car­yl—H⋯N inter­actions occur between the mol­ecules of 1 and aceto­nitrile.




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Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions

Processing of single-crystal X-ray diffraction data from area detectors can be separated into two steps. First, raw intensities are obtained by integration of the diffraction images, and then data correction and reduction are performed to determine structure-factor amplitudes and their uncertainties. The second step considers the diffraction geometry, sample illumination, decay, absorption and other effects. While absorption is only a minor effect in standard macromolecular crystallography (MX), it can become the largest source of uncertainty for experiments performed at long wavelengths. Current software packages for MX typically employ empirical models to correct for the effects of absorption, with the corrections determined through the procedure of minimizing the differences in intensities between symmetry-equivalent reflections; these models are well suited to capturing smoothly varying experimental effects. However, for very long wavelengths, empirical methods become an unreliable approach to model strong absorption effects with high fidelity. This problem is particularly acute when data multiplicity is low. This paper presents an analytical absorption correction strategy (implemented in new software AnACor) based on a volumetric model of the sample derived from X-ray tomography. Individual path lengths through the different sample materials for all reflections are determined by a ray-tracing method. Several approaches for absorption corrections (spherical harmonics correction, analytical absorption correction and a combination of the two) are compared for two samples, the membrane protein OmpK36 GD, measured at a wavelength of λ = 3.54 Å, and chlorite dismutase, measured at λ = 4.13 Å. Data set statistics, the peak heights in the anomalous difference Fourier maps and the success of experimental phasing are used to compare the results from the different absorption correction approaches. The strategies using the new analytical absorption correction are shown to be superior to the standard spherical harmonics corrections. While the improvements are modest in the 3.54 Å data, the analytical absorption correction outperforms spherical harmonics in the longer-wavelength data (λ = 4.13 Å), which is also reflected in the reduced amount of data being required for successful experimental phasing.




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Upgrade of crystallography beamline BL19U1 at the Shanghai Synchrotron Radiation Facility

BL19U1, an energy-tunable protein complex crystallography beamline at the Shanghai Synchrotron Radiation Facility, has emerged as one of the most productive MX beamlines since opening to the public in July 2015. As of October 2023, it has contributed to over 2000 protein structures deposited in the Protein Data Bank (PDB), resulting in the publication of more than 1000 scientific papers. In response to increasing interest in structure-based drug design utilizing X-ray crystallography for fragment library screening, enhancements have been implemented in both hardware and data collection systems on the beamline to optimize efficiency. Hardware upgrades include the transition from MD2 to MD2S for the diffractometer, alongside the installation of a humidity controller featuring a rapid nozzle exchanger. This allows users to opt for either low-temperature or room-temperature data collection modes. The control system has been upgraded from Blu-Ice to MXCuBE3, which supports website-mode data collection, providing enhanced compatibility and easy expansion with new features. An automated data processing pipeline has also been developed to offer users real-time feedback on data quality.




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Flow-Xl: a new facility for the analysis of crystallization in flow systems

Characterization of crystallization processes in situ is of great importance to furthering knowledge of how nucleation and growth processes direct the assembly of organic and inorganic materials in solution and, critically, understanding the influence that these processes have on the final physico-chemical properties of the resulting solid form. With careful specification and design, as demonstrated here, it is now possible to bring combined X-ray diffraction and Raman spectroscopy, coupled to a range of fully integrated segmented and continuous flow platforms, to the laboratory environment for in situ data acquisition for timescales of the order of seconds. The facility used here (Flow-Xl) houses a diffractometer with a micro-focus Cu Kα rotating anode X-ray source and a 2D hybrid photon-counting detector, together with a Raman spectrometer with 532 and 785 nm lasers. An overview of the diffractometer and spectrometer setup is given, and current sample environments for flow crystallization are described. Commissioning experiments highlight the sensitivity of the two instruments for time-resolved in situ data collection of samples in flow. Finally, an example case study to monitor the batch crystallization of sodium sulfate from aqueous solution, by tracking both the solute and solution phase species as a function of time, highlights the applicability of such measurements in determining the kinetics associated with crystallization processes. This work illustrates that the Flow-Xl facility provides high-resolution time-resolved in situ structural phase information through diffraction data together with molecular-scale solution data through spectroscopy, which allows crystallization mechanisms and their associated kinetics to be analysed in a laboratory setting.




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A miniature X-ray diffraction setup on ID20 at the European Synchrotron Radiation Facility

We describe an ultra-compact setup for in situ X-ray diffraction on the inelastic X-ray scattering beamline ID20 at the European Synchrotron Radiation Facility. The main motivation for the design and construction of this setup is the increasing demand for on-the-fly sample characterization, as well as ease of navigation through a sample's phase diagram, for example subjected to high-pressure and/or high-temperature conditions. We provide technical details and demonstrate the performance of the setup.




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Zilch securitisation facility reaches GBP 150 million

Zilch, a fintech company operating an ad-subsidised payments...




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Tintin on acid: Charles Burns ends his dark trilogy with 'Sugar Skull'

Graphic novelist and artist Charles Burns, at the Mohn Broadcast Center, 9/18/2014. He's just completed his trilogy with the new book Sugar Skull.; Credit: John Rabe

Graphic novelist Charles Burns stopped by the Mohn Broadcast Center to talk with Off-Ramp host John Rabe about "Sugar Skull," which completes the trilogy that includes "X'ed Out" and "The Hive."  He's doing a signing tonight (Thurday, Sept. 18) at Skylight Books, 1818 N. Vermont Avenue in Los Feliz.

Why the trilogy? Burns says, "I had finished another book, "Black Hole," which was this very long graphic novel, all in black and white, and I wanted to do something in color, so I conceived a series of books, based on a series of my life, late '70s, the Punk Era. It started that way, and then it turned into something else."

RELATED: Miniaturist Alan Wolfson, or "Honey! I shrunk the strip club!"

The look of Burns' books:

... is drawn from one of his childhood favorites, the Belgian Tintin, who had all sorts of politically incorrect adventures:

"It's called the clear-line school of comics. And it's exactly what it sounds like: very clear lines, but perfectly rendered in color."

If there's more shadow in Burns' books than in Herge's, that's because the lines between good and bad, dark and light, reality and unreality are blurrier in Burns. The trilogy moves back and forth in time and place, including between the normal world and a bizarre world in which a character named Johnny 23 struggles with many of the same issues the protagonist in the real world, Doug, faces... including a pregnant girlfriend.

(From Sugar Skull, by Charles Burns. )

Are they two separate stories or Doug's subconscious world? Burns won't say. "That's for the reader to figure out. I don't really ever clearly explain those things at all, and I like to leave those things open. Interpretation is great, as far as I'm concerned."

Burns turns 59 on Sept. 27. How does he like approaching 60? "As far as the day-to-day landscape, things are more settled in. But as far as my sweltering, swelling, itching brain, that hasn't changed at all unfortunately."




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'Red Band Society' ads pulled from LA buses amid complaints of racism, sexism

"Red Band Society," premieres on Fox September 17th, starring Octavia Spencer, Charlie Rowe and Nolan Sotillo.; Credit: Fox Television Studios

The Los Angeles County Metropolitan Transportation Authority is pulling ads for the Fox television show "Red Band Society" from nearly 200 buses amid complaints they are racist and offensive to women.

The ads show the ensemble cast's members in front of a wall with graffiti describing their characters.

A denigrating word for a woman is used to describe the show's star, Octavia Spencer's character.

The Los Angeles Times reports transit officials began pulling the ads on Wednesday. They had been up for five weeks.

The Red Band Society also shared the ad on its Facebook page in August. 

Facebook: #RedBandSociety ad

But it's since edited it to look like this.

Photo: New ad via Facebook

Protesters who attended Thursday's transit agency board meeting complained the depiction of Spencer's character is racist and offensive to women.

The actress, who plays a nurse in the hospital drama, is black.

She won a supporting actress Oscar for her role in "The Help."




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Facial recognition technique could improve hail forecasts

Full Text:

The same artificial intelligence technique typically used in facial recognition systems could help improve prediction of hailstorms and their severity, according to a new, National Science Foundation-funded study. Instead of zeroing in on the features of an individual face, scientists trained a deep learning model called a convolutional neural network to recognize features of individual storms that affect the formation of hail and how large the hailstones will be, both of which are notoriously difficult to predict. The promising results highlight the importance of taking into account a storm's entire structure, something that's been challenging to do with existing hail-forecasting techniques.

Image credit: Carlye Calvin




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Get to know CVO: Maciej Obryk and the USGS debris-flow flume

At the Cascades Volcano Observatory, staff use technical skills and creativity to solve complex problems and innovate for the future. Maciej’s experiments are too large for the observatory, so he travels 3 hours southeast of CVO to the HJ Andrews Experimental Forest in Blue River, Oregon to study debris flows. 




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Asian and Pacific Islanders Remain Largely Invisible In Popular Film, Study Shows

Actor Dwayne Johnson (L) and Simone Alexandra Johnson attend the People's Choice Awards 2017 at Microsoft Theater on January 18, 2017 in Los Angeles, California. ; Credit: Christopher Polk

James Chow | FilmWeek

When Dwayne "The Rock" Johnson debuted his Hollywood persona in World Wrestling Entertainment in 2003, he was two years removed from his first successful protagonist role in "The Scorpion King" and on the heels of more film success with roles in "The Rundown" and "Walking Tall." 

Little did anyone foresee that "Hollywood" Rock would buoy the overall representation for Asian and Pacific Islanders in popular film for the next 20 years.

Last week, the USC Annenberg Inclusion Initiative released a report documenting the prevalence of Asian and Pacific Islanders both on-and off-screen across the top-grossing films each year from 2007 to 2019.  Of the 1,300 films examined, only 44 featured API actors playing lead roles, nearly a third of which were played by Johnson. 

The report offers more staggering statistics:

  • In 2019, over a quarter of API characters in the top-grossing films died. Most died by drowning, explosions, stabbing or suicides

  • Of the over 51,000 speaking characters in the 1,300 films examined, only 6% were Asian, Asian American or Native Hawaiian/Pacific Islanders

  • Only 50 of the 1,447 directors in the 1,300 films examined were of API heritage.

  • In 2019, 67% of API characters played stereotyped roles

The release of this report comes at a time of rising anti-Asian hate crimes nationally, and the authors of the report believe the portrayal of Asian and Pacific Islanders in mass media contributes to that. Today on FilmWeek, we delve into the study's findings and discuss the history of API filmmakers and actors in Hollywood.

Guests: 

Nancy Wang Yuen, professor of sociology at Biola University in La Mirada; she is co-author of “The Prevalence and Portrayal of Asian and Pacific Islanders Across 1,300 Popular Films”; she tweets @nancywyeun

Justin Chang, film critic for the Los Angeles Times and NPR’s Fresh Air; he tweets @JustinCChang

This content is from Southern California Public Radio. View the original story at SCPR.org.




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Poetry Challenge: Create A List Poem That Grapples With Rise Of Anti-Asian Racism

; Credit: /Katherine Du

Casey Noenickx | NPR

Over the years, NPR's poetry community has turned both painful and joyful experiences into magnificent work.

As the world still endures the coronavirus pandemic, the U.S. also grieves over increased violence against Asian Americans and a mass shooting in Georgia that left six women of Asian descent dead.

"Let's be clear: Anti-Asian violence and discrimination are not new. But, this racism seems to be heightened," says Kwame Alexander, NPR's resident poet. "And the onus is not on Asian Americans to figure this out. Frankly, it's on white people, it's on the rest of us — individually, systemically, to talk about it, to pay attention to, advocate against it."

"Between Autumn Equinox and Winter Solstice, Today," by Emily Jungmin Yoon, is a list poem that reflects the coldness of the world and how it wears on us. Yoon is a South Korean-born poet pursuing her Ph.D. in Korean literature at the University of Chicago.

Alexander and Morning Edition's Rachel Martin ask listeners: How do you cope with recent anti-Asian violence and discrimination? Tell us in a list poem.

Your poem doesn't have to rhyme. It just needs to have an ordered list with details that show your state of mind — and must begin with the word "today."

Share your poem through the form below. Then Alexander will take lines from some of your pieces and create a community crowdsourced poem. Alexander and Martin will read it on air, and NPR will publish it online, where contributors will be credited.

Submissions are due by noon ET on Monday, April 5.


Here are the terms of the callout:

By providing your Submission to us, you agree that you have read, understand and accept the following terms in relation to the content and information (your "Submission") you are providing to National Public Radio ("NPR," "us" or "our"):

You are submitting content pursuant to a callout by Morning Edition related to a segment with Kwame Alexander wherein he creates unique poetry based on listener submissions. You understand that you are submitting content for the purpose of having Kwame use that content to create a new poem or poems ("Poem") with the material you submit. You must be over the age of 18 to submit material.

You will retain copyright in your Submission, but agree that NPR and/or Kwame Alexander may edit, modify, use, excerpt, publish, adapt or otherwise make derivative works from your Submission and use your Submission or derivative works in whole or in part in any media or format and/or use the Submission or Poem for journalistic and/or promotional purposes generally, and may allow others to do so. You understand that the Poem created by Kwame Alexander will be a new creative work and may be distributed through NPR's programs (or other media), and the Poem and programs can be separately subject to copyright protection. Your Submission does not plagiarize or otherwise infringe any third-party copyright, moral rights or any other intellectual property rights or similar rights. You have not copied any part of your Submission from another source. If your Submission is selected for inclusion in the Poem, you will be acknowledged in a list of contributors on NPR's website or otherwise receive appropriate credit, but failure to do so shall not be deemed a breach of your rights.

Your submission will be governed by our general Terms of Use and Privacy Policy. As the Privacy Policy says, we want you to be aware that there may be circumstances in which the exemptions provided under law for journalistic activities or freedom of expression may override privacy rights you might otherwise have.

Copyright 2021 NPR. To see more, visit https://www.npr.org.

This content is from Southern California Public Radio. View the original story at SCPR.org.




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Turbocoating Corp. to create 100 new jobs over next five years at new facility in Hickory

The company will locate a manufacturing operation in the Catawba Industrial Commons, creating 110 new jobs with an average wage of over $50,000 and investing $15 million over the next five years. It will provide specialized services for parts used in gas turbine engines produced by Siemens, GE, Alstom and Rolls-Royce.




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Catawba County-Appalachian State University Biodiesel Research, Development and Production Facility officially opens.

The facility is now testing biodiesel fuel being produced by several companies in the region and from the harvest of crops growing around the landfill to test which ones grow best in the local climate while producing the best oils for biodiesel.




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Maker of products for textile industry locates first US manufacturing facility in Conover

Chinese maker of products for the textile industry has located its first US manufacturing facility in Conover, creating 78 new jobs.




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DOE Should Take Steps Toward Facilitating Energy Development on Its Public Lands

The U.S. Department of Energy should place a higher priority on developing an accurate and actionable inventory of agency-owned or managed properties that can be leased or sold for energy development, says a new report from the National Academies of Sciences, Engineering, and Medicine.




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A Number of Proactive Policing Practices Are Successful at Reducing Crime - Insufficient Evidence on Role of Racial Bias

A number of strategies used by the police to proactively prevent crimes have proved to be successful at crime reduction, at least in the short term, and most strategies do not harm communities’ attitudes toward police, finds a new report by the National Academies of Sciences, Engineering, and Medicine.




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New Investments Are Needed to Sustain NASA’s Instrumentation and Facilities for Future Extraterrestrial Sample Analyses, Says New Report

NASA’s investment in new instruments to analyze extraterrestrial samples is insufficient to provide for replacement of existing instruments, says a new report from the National Academies of Sciences, Engineering, and Medicine.




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Uncovering Unconscious Racial Bias - Lecture Examines Stereotypes and Their Impacts

We tend to think of the process of seeing as fairly objective — that our eyes are similar to cameras, neutrally taking in light and turning it into pictures. But research has shown that biases buried beneath our awareness can powerfully shape how we see.




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PEPFAR’s Investments in Rwanda Helped Boost Health Workforce, But Future Programs Should More Comprehensively Support Long-Term Capacity

Rwanda’s Human Resources for Health (HRH) Program – funded in part by the U.S. President’s Emergency Plan for AIDS Relief (PEPFAR) from 2012 to 2017 – more than tripled the country’s physician specialist workforce and produced major increases in the numbers and qualifications of nurses and midwives, says a new report from the National Academies of Sciences, Engineering, and Medicine.




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Exploring the Importance of Pharmacies to Public Health

Research by NAM Pharmacy Fellow Dima M. Qato has shed light on “pharmacy deserts” and closures that reduce people’s access to medications.




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Facing a Future Shaped by COVID-19 - How Public Universities Are Handling the Crisis

Many U.S. colleges and universities responded to the COVID-19 pandemic this spring by swiftly moving courses online, but they now face a range of longer-term quandaries, from weighing how to safely reopen campuses to navigating new financial challenges.




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Historically Black Colleges and Universities Take Center Stage as the Nation Responds to COVID-19 and Systemic Racism

Most U.S. colleges and universities are struggling to adjust to the COVID-19 pandemic, but Historically Black Colleges and Universities — known as HBCUs — are facing their own unique challenges.




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New Guidance Says Decision-Makers Can Offer Incentives and Partner with Trusted Sources, Among Other Strategies, to Encourage Cooperation in COVID-19 Contact Tracing

A new rapid expert consultation from the National Academies of Sciences, Engineering, and Medicine’s Societal Experts Action Network says strategies such as giving advance notice, partnering with trusted sources, and offering incentives can encourage individuals who have tested positive for COVID-19 to respond to health department contact tracing and share information about people they may have exposed to the virus.




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Academies Study Will Examine COVID-19 in Correctional Facilities and Strategies for Decarceration

The National Academies of Sciences, Engineering, and Medicine started work on a new study last month that will provide advice to policymakers, corrections officials, and public health officials on best practices for mitigating the spread of COVID-19 in correctional facilities through large-scale release and decarceration efforts.




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Improving Health Outcomes for Sickle Cell Disease Care Requires Comprehensive Team-Based Care, New Payment Models, and Addressing Institutional Racism in Health

A new report from the National Academies of Sciences, Engineering, and Medicine provides a blueprint and eight overarching strategies for improving health care for the approximately 100,000 people in the United States living with sickle cell disease (SCD).




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In Fighting the COVID-19 Pandemic, Disease Surveillance, Testing, and Contact Tracing Likely Here to Stay

Disease surveillance, testing, and contact tracing are among the best public health tools available to protect ourselves and our communities during the COVID-19 pandemic, said panelists during a recent COVID-19 Conversations webinar, hosted by the National Academy of Medicine and American Public Health Association.




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The Far-Reaching Impacts of Racism and Bias

In 2010 a group of researchers conducted an experiment in which they pretended to be students, emailing 6,500 professors in nearly 90 academic fields at 259 universities with a request to discuss research before applying for a doctoral program. The text of the messages was identical, but the sender’s name was varied to signal race and gender, such as Brad Anderson, Latoya Brown, and Mei Chen.




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Advancing Racial Equity in America

Last summer’s widespread protests against police brutality — taking place in the midst of a pandemic that has exacted a heavy toll on communities of color — sparked a national awakening to the toxic effects of centuries of systemic racism, and put issues related to racial equity and justice front and center.




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COVID-19 Pandemic and Racial Trauma Have Caused Unprecedented Disruption Among Youth - School-Based Supports Can Help Address Mental Health Concerns

The COVID-19 pandemic and heightened racial trauma have caused unprecedented disruptions in the lives of young people — bringing increased stress, anxiety, and depression. A new rapid expert consultation offers strategies for schools to support youth mental health as students return to the classroom.




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Strategic Commitment, Long-Term Investments Needed by Defense Department to Expand Research Capacity at HBCUs and Other Minority Institutions, New Report Says

A new report examines how the U.S. Department of Defense can increase the capacity of historically Black colleges and universities (HBCUs) and other minority institutions to conduct defense and national security research.