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16,218 items found (0 items not approved), displaying 41 to 50.[First/Prev] 1, 2, 3, 4, 5, 6, 7, 8 [Next/Last]

Instruments / Technical Area	Publication Details	Published
B21-High Throughput SAXS I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)	Evolutionary and molecular basis of ADP-ribosylation reversal by zinc-dependent macrodomains Antonio Ariza , Qiang Liu , Nathan Cowieson , Ivan Ahel , Dmitri V. Filippov , Johannes Gregor Matthias Rack Journal Of Biological Chemistry 20 DOI: 10.1016/j.jbc.2024.107770 Diamond Proposal Number(s): [9306, 12346, 15613] Open Access Show Abstract ▼ Abstract: Dynamic ADP-ribosylation signalling is a crucial pathway that controls fundamental cellular processes, in particular, the response to cellular stresses such as DNA damage, reactive oxygen species and infection. In some pathogenic microbes the response to oxidative stress is controlled by a SirTM/zinc-containing macrodomain (Zn-Macro) pair responsible for establishment and removal of the modification, respectively. Targeting this defence mechanism against the host’s innate immune response may lead to novel approaches to support the fight against emerging antimicrobial resistance. Earlier studies suggested that Zn-Macros play a key role in the activation of this defence. Therefore, we used phylogenetic, biochemical, and structural approaches to elucidate the functional properties of these enzymes. Using the substrate mimetic asparagine-ADP-ribose as well as the ADP-ribose product, we characterise the catalytic role of the zinc ion in the removal of the ADP-ribosyl modification. Furthermore, we determined structural properties that contribute to substrate selectivity within the different Zn-Macro branches. Together, our data not only give new insights into the Zn-Macro family but also highlight their distinct features that may be exploited for the development of future therapies.	Sep 2024
Krios I-Titan Krios I at Diamond	Intracellular morphogenesis of diatom silica is guided by local variations in membrane curvature Lior Aram , Diede De Haan , Neta Varsano , James B. Gilchrist , Christoph Heintze , Ron Rotkopf , Katya Rechav , Nadav Elad , Nils Kröger , Assaf Gal Nature Communications 15 DOI: 10.1038/s41467-024-52211-x Diamond Proposal Number(s): [29609] Open Access Show Abstract ▼ Abstract: Silica cell-wall formation in diatoms is a showcase for the ability of organisms to control inorganic mineralization. The process of silicification by these unicellular algae is tightly regulated within a membrane-bound organelle, the silica deposition vesicle (SDV). Two opposing scenarios were proposed to explain the tight regulation of this intracellular process: a template-mediated process that relies on preformed scaffolds, or a template-independent self-assembly process. The present work points to a third scenario, where the SDV membrane is a dynamic mold that shapes the forming silica. We use in-cell cryo-electron tomography to visualize the silicification process in situ, in its native-state, and with a nanometer-scale resolution. This reveals that the plasma membrane interacts with the SDV membrane via physical tethering at membrane contact sites, where the curvature of the tethered side of the SDV membrane mirrors the intricate silica topography. We propose that silica growth and morphogenesis result from the biophysical properties of the SDV and plasma membranes.	Sep 2024
B23-Circular Dichroism I16-Materials and Magnetism I22-Small angle scattering & Diffraction	Thermotropic “Plumber’s nightmare” - a tight liquid organic double framework Ya-Xin Li , Ruo-Yin Jia , Goran Ungar , Tao Ma , Kai Zhao , Xiang-Bing Zeng , Xiao-Hong Cheng Angewandte Chemie International Edition DOI: 10.1002/anie.202413215 Open Access Show Abstract ▼ Abstract: Gyroid, double diamond and the body-centred “Plumber’s nightmare” are the three most common bicontinuous cubic phases in lyotropic liquid crystals and block copolymers. While the first two are also present in solvent-free thermotropics, the latter had never been found. Containing six-fold junctions, it was unlikely to form in the more common phases with rod-like cores normal to the network columns, where a maximum of four branches can join at a junction. The solution has therefore been sought in side-branched mesogens that lie in axial bundles joined at their ends by flexible “hinges”. But for the tightly packed double framework, geometric models predicted that the side-chains should be very short. The true Plumber’s nightmare reported here, using fluorescent dithienofluorenone rod-like mesogen, has been achieved with, indeed, no side chains at all, but with 6 flexible end-chains. Such molecules normally form columnar phases, but the key to converting a complex helical column–forming mesogen into a framework-forming one was the addition of just one methyl group to each pendant chain. A geometry-based explanation is given.	Aug 2024
I04-Macromolecular Crystallography	Covalent penicillin-protein conjugates elicit anti-drug antibodies that are clonally and functionally restricted Lachlan P. Deimel , Lucile Moynie , Guoxuan Sun , Viliyana Lewis , Abigail Turner , Charles J. Buchanan , Sean A. Burnap , Mikhail Kutuzov , Carolin M. Kobras , Yana Demyaneko , Shabaz Mohammed , Mathew Stracy , Weston B. Struwe , Andrew J. Baldwin , James Naismith , Benjamin G. Davis , Quentin J. Sattentau Nature Communications 15 DOI: 10.1038/s41467-024-51138-7 Open Access Show Abstract ▼ Abstract: Many archetypal and emerging classes of small-molecule therapeutics form covalent protein adducts. In vivo, both the resulting conjugates and their off-target side-conjugates have the potential to elicit antibodies, with implications for allergy and drug sequestration. Although β-lactam antibiotics are a drug class long associated with these immunological phenomena, the molecular underpinnings of off-target drug-protein conjugation and consequent drug-specific immune responses remain incomplete. Here, using the classical β-lactam penicillin G (PenG), we probe the B and T cell determinants of drug-specific IgG responses to such conjugates in mice. Deep B cell clonotyping reveals a dominant murine clonal antibody class encompassing phylogenetically-related IGHV1, IGHV5 and IGHV10 subgroup gene segments. Protein NMR and x-ray structural analyses reveal that these drive structurally convergent binding modes in adduct-specific antibody clones. Their common primary recognition mechanisms of the penicillin side-chain moiety (phenylacetamide in PenG)—regardless of CDRH3 length—limits cross-reactivity against other β-lactam antibiotics. This immunogenetics-guided discovery of the limited binding solutions available to antibodies against side products of an archetypal covalent inhibitor now suggests future potential strategies for the ‘germline-guided reverse engineering’ of such drugs away from unwanted immune responses.	Aug 2024
DIAD-Dual Imaging and Diffraction Beamline	Engineered species-selective ion-exchange in tuneable dual-phase zeolite composites James L. A. Reed , Andrew James , Thomas Carey , Neelam Fitzgerald , Simon Kellet , Antony Nearchou , Adele L. Farrelly , Harrison A. H. Fell , Phoebe K. Allan , Joseph A. Hriljac Chemical Science 7 DOI: 10.1039/D4SC02664K Diamond Proposal Number(s): [30971] Open Access Show Abstract ▼ Abstract: Controllable sorption selectivity in zeolites is crucial for their application in catalysis, gas separation and ion-exchange. Whilst existing approaches to achieving sorption selectivity with natural zeolites typically rely on screening for specific geological deposits, here we develop partial interzeolite transformation as a straightforward and highly tuneable method to achieve sorption selectivity via forming dual-phase composites with simultaneous control of both phase-ratio and morphology. The dual-cation (strontium and caesium) exchange properties of a series of granular mordenite/zeolite P composites formed from a parent natural mordenite material are demonstrated in complex, industrially relevant multi-ion environments pertinent to nuclear waste management. The relative uptake of caesium and strontium is controlled via the extent of transformation: composites exhibit significantly increased ion-exchange affinity for strontium compared to both the parent mordenite and physical mixtures of mordenite/zeolite P phases with similar phase ratios. The composite with a 40[thin space (1/6-em)]:[thin space (1/6-em)]60 mordenite[thin space (1/6-em)]:[thin space (1/6-em)]zeolite P ratio composite achieves higher uptake rates than the natural clinoptilolite material currently used to decontaminate nuclear waste streams at the Sellafield site, UK. In situ X-ray image-guided diffraction experiments during caesium exchange demonstrate that the mordenite core retains rapid caesium uptake likely responsible for the unique ion-exchange chemistry achievable through the partial inter-zeolite transformation. These results offer a straightforward and controllable route to optimised zeolite functionality and a strategy to engineer composites from low-grade natural sources at low cost and with formulation advantages for industrial deployment.	Aug 2024
Krios I-Titan Krios I at Diamond	Cryo-EM structure of the CDK2-cyclin A-CDC25A complex Rhianna J. Rowland , Svitlana Korolchuk , Marco Salamina , Natalie J. Tatum , James R. Ault , Sam Hart , Johan P. Turkenburg , James N. Blaza , Martin E. M. Noble , Jane A. Endicott Nature Communications 15 DOI: 10.1038/s41467-024-51135-w Diamond Proposal Number(s): [28576] Open Access Show Abstract ▼ Abstract: The cell division cycle 25 phosphatases CDC25A, B and C regulate cell cycle transitions by dephosphorylating residues in the conserved glycine-rich loop of CDKs to activate their activity. Here, we present the cryo-EM structure of CDK2-cyclin A in complex with CDC25A at 2.7 Å resolution, providing a detailed structural analysis of the overall complex architecture and key protein-protein interactions that underpin this 86 kDa complex. We further identify a CDC25A C-terminal helix that is critical for complex formation. Sequence conservation analysis suggests CDK1/2-cyclin A, CDK1-cyclin B and CDK2/3-cyclin E are suitable binding partners for CDC25A, whilst CDK4/6-cyclin D complexes appear unlikely substrates. A comparative structural analysis of CDK-containing complexes also confirms the functional importance of the conserved CDK1/2 GDSEID motif. This structure improves our understanding of the roles of CDC25 phosphatases in CDK regulation and may inform the development of CDC25-targeting anticancer strategies.	Aug 2024
I15-Extreme Conditions	Extended caking method for strain analysis of polycrystalline diffraction Debye–Scherrer rings Fatih Uzun , Dominik Daisenberger , Konstantinos Liogas , Zifan Ivan Wang , Jingwei Chen , Cyril Besnard , Alexander M. Korsunsky Crystals 14 DOI: 10.3390/cryst14080716 Diamond Proposal Number(s): [30712] Open Access Show Abstract ▼ Abstract: Polycrystalline diffraction is a robust methodology employed to assess elastic strain within crystalline components. The Extended Caking (exCaking) method represents a progression of this methodology beyond the conventional azimuthal segmentation (Caking) method for the quantification of elastic strains using Debye–Scherrer 2D X-ray diffraction rings. The proposed method is based on the premise that each complete diffraction ring contains comprehensive information about the complete elastic strain variation in the plane normal to the incident beam, which allows for the introduction of a novel algorithm that analyses Debye–Scherrer rings with complete angular variation using ellipse geometry, ensuring accuracy even for small eccentricity values and offering greater accuracy overall. The console application of the exCaking method allows for the accurate analysis of polycrystalline X-ray diffraction data according to the up-to-date rules presented in the project repository. This study presents both numerical and empirical examinations and error analysis to substantiate the method’s reliability and accuracy. A specific validation case study is also presented to analyze the distribution of residual elastic strains in terms of force balance in a Ti-6Al-4V titanium alloy bar plastically deformed by four-point bending.	Aug 2024
	Magnetization dynamics driven by displacement currents across a magnetic tunnel junction Chenattukuzhiyil K. Safeer , Paul S. Keatley , Witold Skowroński , Jakub Mojsiejuk , Kay Yakushiji , Akio Fukushima , Shinji Yuasa , Daniel Bedau , Fèlix Casanova , Luis E. Hueso , Robert J. Hicken , Daniele Pinna , Gerrit Van Der Laan , Thorsten Hesjedal Physical Review Applied 22 DOI: 10.1103/PhysRevApplied.22.024019 Open Access Show Abstract ▼ Abstract: Understanding the high-frequency transport characteristics of magnetic tunnel junctions (MTJs) is crucial for the development of fast-operating spintronics memories and radio frequency devices. Here, we present the study of a frequency-dependent capacitive current effect in Co⁢Fe⁢B/Mg⁢O-based MTJs and its influence on magnetization dynamics using a time-resolved magneto-optical Kerr effect technique. In our device, operating at gigahertz frequencies, we find a large displacement current of the order of mA, which does not break the tunnel barrier of the MTJ. Importantly, this current generates an Oersted field and spin-orbit torque, inducing magnetization dynamics. Our discovery holds promise for building robust MTJ devices operating under high current conditions, also highlighting the significance of capacitive impedance in high-frequency magnetotransport techniques.	Aug 2024
I12-JEEP: Joint Engineering, Environmental and Processing	Investigating grain-resolved evolution of lattice strains during plasticity and creep using 3DXRD and crystal plasticity modelling Farhan Ashraf , Ranggi S. Ramadhan , Abdullah Al Mamun , James A. D. Ball , Eralp Demir , Thomas Connolley , David M. Collins , Mahmoud Mostafavi , David Knowles Acta Materialia 87 DOI: 10.1016/j.actamat.2024.120250 Diamond Proposal Number(s): [24084] Show Abstract ▼ Abstract: Microstructure-informed crystal plasticity finite element models have shown great promise in predicting plastic and creep deformation in polycrystalline materials. These models can provide substantial insight into the design, fabrication and lifetime assessment of critical metallic components during operation, for instance, in thermal power plants. However, to correctly incorporate damage prediction into models, the microstructural strain simulated at the grain level must be accurately predicted with suitable validation. For this reason, a 3D X-ray Diffraction (3DXRD) experiment was carried out on 316H stainless steel, a material commonly used in thermal power plants, to obtain the per-grain strain response during plastic and creep deformation at 550°C. Several hundred grains within a probed X-ray volume were tracked and measured whilst loading in-situ, obtaining per-grain centre-of-mass positions, crystallographic orientations, and average lattice strain over individual grains. These data were used to calibrate a crystal plasticity model to study the plastic and creep deformation using macroscopic stress-strain and stress-relaxation data. Subsequently, the model was used to predict the average elastic strain in different grains during the cyclic creep experiment, which was validated by 3DXRD datasets. The model results reveal that {100} or {311} grain families are strongly sensitive to microstructure, thereby a polycrystal model that describes specific orientation and neighbourhood characteristics is essential to predict the local response of these grain families. Whereas, self-consistent models are suitable for {110} and {111} grain families. This study shows that only with a suitable calibration of subsurface grain behaviour, crystal plasticity models reveal grain characteristic-dependent micromechanical behaviour.	Aug 2024
B07-B1-Versatile Soft X-ray beamline: High Throughput ES1	Controlling and predicting alkyl-onium electronic structure Frances K. Towers Tompkins , Lewis G. Parker , Richard M. Fogarty , Jake M. Seymour , Ekaterina Gousseva , David C. Grinter , Robert G. Palgrave , Christopher D. Smith , Roger A. Bennett , Richard P. Matthews , Kevin R. J. Lovelock Chemical Communications DOI: 10.1039/D4CC03388D Diamond Proposal Number(s): [29413, 30367, 31939, 33378, 35207] Open Access Show Abstract ▼ Abstract: X-ray photoelectron spectroscopy (XPS) and ab initio calculations show that fully alkylated onium cation electronic structure can be tuned using both the alkyl chains and the central onium atom. The key for tuning the central onium atom is methyl versus longer alkyl chains, allowing selection of the optimum cation for a wide range of applications, including catalysis and biocides.	Aug 2024

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