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672 items found (0 items not approved), displaying 1 to 10.[First/Prev] 1, 2, 3, 4, 5, 6, 7, 8 [Next/Last]

Instruments / Technical Area	Publication Details	Published
	Hand-foot-and-mouth disease virus receptor KREMEN1 binds the canyon of Coxsackie Virus A10 Yuguang Zhao , Daming Zhou , Tao Ni , Dimple Karia , Abhay Kotecha , Xiangxi Wang , Zihe Rao , E. Yvonne Jones , Elizabeth E. Fry , Jingshan Ren , David I. Stuart Nature Communications 11 DOI: 10.1038/s41467-019-13936-2 Open Access Show Abstract ▼ Abstract: Coxsackievirus A10 (CV-A10) is responsible for an escalating number of severe infections in children, but no prophylactics or therapeutics are currently available. KREMEN1 (KRM1) is the entry receptor for the largest receptor-group of hand-foot-and-mouth disease causing viruses, which includes CV-A10. We report here structures of CV-A10 mature virus alone and in complex with KRM1 as well as of the CV-A10 A-particle. The receptor spans the viral canyon with a large footprint on the virus surface. The footprint has some overlap with that seen for the neonatal Fc receptor complexed with enterovirus E6 but is larger and distinct from that of another enterovirus receptor SCARB2. Reduced occupancy of a particle-stabilising pocket factor in the complexed virus and the presence of both unbound and expanded virus particles suggests receptor binding initiates a cascade of conformational changes that produces expanded particles primed for viral uncoating.	Jan 2020
Krios I-Titan Krios I at Diamond Krios II-Titan Krios II at Diamond Krios IV-Titan Krios IV at Diamond	A conformational switch in response to Chi converts RecBCD from phage destruction to DNA repair Kaiying Cheng , Martin Wilkinson , Yuriy Chaban , Dale B. Wigley Nature Structural & Molecular Biology 27, 71 - 77 DOI: 10.1038/s41594-019-0355-2 Diamond Proposal Number(s): [19865] Open Access Show Abstract ▼ Abstract: The RecBCD complex plays key roles in phage DNA degradation, CRISPR array acquisition (adaptation) and host DNA repair. The switch between these roles is regulated by a DNA sequence called Chi. We report cryo-EM structures of the Escherichia coli RecBCD complex bound to several different DNA forks containing a Chi sequence, including one in which Chi is recognized and others in which it is not. The Chi-recognized structure shows conformational changes in regions of the protein that contact Chi and reveals a tortuous path taken by the DNA. Sequence specificity arises from interactions with both the RecC subunit and the sequence itself. These structures provide molecular details for how Chi is recognized and insights into the changes that occur in response to Chi binding that switch RecBCD from bacteriophage destruction and CRISPR spacer acquisition to constructive host DNA repair.	Jan 2020
B21-High Throughput SAXS	Zinc-finger protein CNBP alters the 3-D structure of lncRNA Braveheart in solution Doo Nam Kim , Bernhard C. Thiel , Tyler Mrozowich , Scott P. Hennelly , Ivo L. Hofacker , Trushar R. Patel , Karissa Y. Sanbonmatsu Nature Communications 11 DOI: 10.1038/s41467-019-13942-4 Diamond Proposal Number(s): [16028] Open Access Show Abstract ▼ Abstract: Long non-coding RNAs (lncRNAs) constitute a significant fraction of the transcriptome, playing important roles in development and disease. However, our understanding of structure-function relationships for this emerging class of RNAs has been limited to secondary structures. Here, we report the 3-D atomistic structural study of epigenetic lncRNA, Braveheart (Bvht), and its complex with CNBP (Cellular Nucleic acid Binding Protein). Using small angle X-ray scattering (SAXS), we elucidate the ensemble of Bvht RNA conformations in solution, revealing that Bvht lncRNA has a well-defined, albeit flexible 3-D structure that is remodeled upon CNBP binding. Our study suggests that CNBP binding requires multiple domains of Bvht and the RHT/AGIL RNA motif. We show that RHT/AGIL, previously shown to interact with CNBP, contains a highly flexible loop surrounded by more ordered helices. As one of the largest RNA-only 3-D studies, the work lays the foundation for future structural studies of lncRNA-protein complexes.	Jan 2020
I24-Microfocus Macromolecular Crystallography	Structures of lipoprotein signal peptidase II from Staphylococcus aureus complexed with antibiotics globomycin and myxovirescin Samir Olatunji , Xiaoxiao Yu , Jonathan Bailey , Chia-ying Huang , Marta Zapotoczna , Katherine Bowen , Maja Remškar , Rolf Müller , Eoin M. Scanlan , Joan A. Geoghegan , Vincent Olieric , Martin Caffrey Nature Communications 11 DOI: 10.1038/s41467-019-13724-y Diamond Proposal Number(s): [17810] Open Access Show Abstract ▼ Abstract: Antimicrobial resistance is a major global threat that calls for new antibiotics. Globomycin and myxovirescin are two natural antibiotics that target the lipoprotein-processing enzyme, LspA, thereby compromising the integrity of the bacterial cell envelope. As part of a project aimed at understanding their mechanism of action and for drug development, we provide high-resolution crystal structures of the enzyme from the human pathogen methicillin-resistant Staphylococcus aureus (MRSA) complexed with globomycin and with myxovirescin. Our results reveal an instance of convergent evolution. The two antibiotics possess different molecular structures. Yet, they appear to inhibit identically as non-cleavable tetrahedral intermediate analogs. Remarkably, the two antibiotics superpose along nineteen contiguous atoms that interact similarly with LspA. This 19-atom motif recapitulates a part of the substrate lipoprotein in its proposed binding mode. Incorporating this motif into a scaffold with suitable pharmacokinetic properties should enable the development of effective antibiotics with built-in resistance hardiness.	Jan 2020
I11-High Resolution Powder Diffraction	Hydroxyl-rich macromolecules enable the bio-inspired synthesis of single crystal nanocomposites Yi-yeoun Kim , Robert Darkins , Alexander Broad , Alexander N. Kulak , Mark A. Holden , Ouassef Nahi , Steven P. Armes , Chiu C. Tang , Rebecca F. Thompson , Frederic Marin , Dorothy M. Duffy , Fiona C. Meldrum Nature Communications 10 DOI: 10.1038/s41467-019-13422-9 Open Access Show Abstract ▼ Abstract: Acidic macromolecules are traditionally considered key to calcium carbonate biomineralisation and have long been first choice in the bio-inspired synthesis of crystalline materials. Here, we challenge this view and demonstrate that low-charge macromolecules can vastly outperform their acidic counterparts in the synthesis of nanocomposites. Using gold nanoparticles functionalised with low charge, hydroxyl-rich proteins and homopolymers as growth additives, we show that extremely high concentrations of nanoparticles can be incorporated within calcite single crystals, while maintaining the continuity of the lattice and the original rhombohedral morphologies of the crystals. The nanoparticles are perfectly dispersed within the host crystal and at high concentrations are so closely apposed that they exhibit plasmon coupling and induce an unexpected contraction of the crystal lattice. The versatility of this strategy is then demonstrated by extension to alternative host crystals. This simple and scalable occlusion approach opens the door to a novel class of single crystal nanocomposites.	Dec 2019
I16-Materials and Magnetism	Observation of strong nonlinear interactions in parametric down-conversion of X-rays into ultraviolet radiation S. Sofer , O. Sefi , E. Strizhevsky , H. Aknin , S. P. Collins , G. Nisbet , B. Detlefs , Ch. J. Sahle , S. Shwartz Nature Communications 10 DOI: 10.1038/s41467-019-13629-w Diamond Proposal Number(s): [17527, 22041] Open Access Show Abstract ▼ Abstract: Nonlinear interactions between X-rays and long wavelength radiation can be used as a powerful atomic-scale probe for light-matter interactions and for properties of valence electrons. However, reported X-ray nonlinear effects were small and their observations required tremendous efforts. Here we report the observation of strong nonlinearities in parametric down-conversion (PDC) of X-rays to long wavelength radiation in gallium arsenide and lithium niobate crystals, with efficiencies about 4 orders of magnitude stronger than the efficiencies measured in any material studied before. Furthermore, we show that the efficiency in the ferroelectric phase of strontium barium niobite is two orders of magnitude stronger than in its paraelectric phase. This observation suggests that the lack of inversion symmetry is the origin for the strong observed nonlinearity. Additionally, we demonstrate the ability to use the effect for the investigation of the spectral response of non-centrosymmetric materials at wavelengths ranging from infrared to soft X-rays.	Dec 2019
B18-Core EXAFS I11-High Resolution Powder Diffraction	Quantitative production of butenes from biomass-derived γ-valerolactone catalysed by hetero-atomic MFI zeolite Longfei Lin , Alena M. Sheveleva , Ivan Da Silva , Christopher M. A. Parlett , Zhimou Tang , Yueming Liu , Mengtian Fan , Xue Han , Joseph H. Carter , Floriana Tuna , Eric J. L. Mcinnes , Yongqiang Cheng , Luke L. Daemen , Svemir Rudic , Anibal J. Ramirez-cuesta , Chiu C. Tang , Sihai Yang Nature Materials 19, 86 - 93 DOI: 10.1038/s41563-019-0562-6 Diamond Proposal Number(s): [15151, 24726] Show Abstract ▼ Abstract: The efficient production of light olefins from renewable biomass is a vital and challenging target to achieve future sustainable chemical processes. Here we report a hetero-atomic MFI-type zeolite (NbAlS-1), over which aqueous solutions of γ-valerolactone (GVL), obtained from biomass-derived carbohydrates, can be quantitatively converted into butenes with a yield of >99% at ambient pressure under continuous flow conditions. NbAlS-1 incorporates simultaneously niobium(v) and aluminium(iii) centres into the framework and thus has a desirable distribution of Lewis and Brønsted acid sites with optimal strength. Synchrotron X-ray diffraction and absorption spectroscopy show that there is cooperativity between Nb(v) and the Brønsted acid sites on the confined adsorption of GVL, whereas the catalytic mechanism for the conversion of the confined GVL into butenes is revealed by in situ inelastic neutron scattering, coupled with modelling. This study offers a prospect for the sustainable production of butene as a platform chemical for the manufacture of renewable materials.	Dec 2019
I21-Resonant Inelastic X-ray Scattering (RIXS)	Superstructure control of first-cycle voltage hysteresis in O-redox cathodes Robert A. House , Urmimala Maitra , Miguel A. Pérez-osorio , Juan G. Lozano , Liyu Jin , James W. Somerville , Laurent C. Duda , Abhishek Nag , Andrew Walters , Kejin Zhou , Matthew R. Roberts , Peter G. Bruce Nature DOI: 10.1038/s41586-019-1854-3 Show Abstract ▼ Abstract: Alkali-rich transition metal oxide intercalation cathodes can increase the energy density of Li and Na-ion batteries by storing charge on the oxide and transition metal (TM) ions1–10. The high voltage associated with oxidation of O2- on the first charge is not recovered on discharge, resulting in significantly reduced energy density11. Displacement of TM ions from the TM to alkali metal layers has been proposed to explain the first cycle voltage loss9,12–16. By comparing two closely related intercalation cathodes, Na0.75[Li0.25Mn0.75]O2 and Na0.6[Li0.2Mn0.8]O2, we show that the first cycle voltage hysteresis is determined by the superstructure, specifically the local ordering of Li/TM ions in the TM layers. The honeycomb superstructure of Na0.75[Li0.25Mn0.75]O2, present in almost all O-redox compounds, is lost on charging, driven, in part, by formation of molecular O2 inside the solid. The O2 molecules are cleaved on discharge reforming O2-, but the Mn ions have migrated in the plane changing the coordination around O2- significantly lowering the voltage on discharge (hysteresis). The ribbon superstructure in Na0.6[Li0.2Mn0.8]O2 inhibits Mn disorder and hence O2 formation, suppressing hysteresis and promoting stable electron holes on O2- which are revealed by XAS. The results show that voltage hysteresis can be avoided in O-redox cathodes by forming materials with a superstructure (cation ordering) in the TM layers that suppresses TM migration.	Dec 2019
I07-Surface & interface diffraction	Controlling energy levels and Fermi level en route to fully tailored energetics in organic semiconductors Ross Warren , Alberto Privitera , Pascal Kaienburg , Andreas E. Lauritzen , Oliver Thimm , Jenny Nelson , Moritz K. Riede Nature Communications 10 DOI: 10.1038/s41467-019-13563-x Diamond Proposal Number(s): [20426] Open Access Show Abstract ▼ Abstract: Simultaneous control over both the energy levels and Fermi level, a key breakthrough for inorganic electronics, has yet to be shown for organic semiconductors. Here, energy level tuning and molecular doping are combined to demonstrate controlled shifts in ionisation potential and Fermi level of an organic thin film. This is achieved by p-doping a blend of two host molecules, zinc phthalocyanine and its eight-times fluorinated derivative, with tunable energy levels based on mixing ratio. The doping efficiency is found to depend on host mixing ratio, which is explained using a statistical model that includes both shifts of the host’s ionisation potentials and, importantly, the electron affinity of the dopant. Therefore, the energy level tuning effect has a crucial impact on the molecular doping process. The practice of comparing host and dopant energy levels must consider the long-range electrostatic shifts to consistently explain the doping mechanism in organic semiconductors.	Dec 2019
I11-High Resolution Powder Diffraction	Single phase charge ordered stoichiometric CaFe3O5 with commensurate and incommensurate trimeron ordering Simon J. Cassidy , Fabio Orlandi , Pascal Manuel , Simon J. Clarke Nature Communications 10 DOI: 10.1038/s41467-019-13450-5 Diamond Proposal Number(s): [13284, 18786] Open Access Show Abstract ▼ Abstract: Mixed-valent transition metal compounds display complex structural, electronic and magnetic properties which can often be exquisitely tuned. Here the charge-ordered state of stoichiometric CaFe3O5 is probed using neutron powder diffraction, Monte Carlo simulation and symmetry analysis. Magnetic ordering is dominated by the formation of ferromagnetic Fe3+–Fe2+–Fe3+ trimers which are evident above the magnetic ordering transition. Between TN = 289 K and 281 K an incommensurate magnetically ordered phase develops due to magnetic frustration, but a spin Jahn-Teller distortion lifts the frustration and enables the magnetic ordering to lock in to a charge-ordered commensurate state at lower temperatures. Stoichiometric CaFe3O5 exhibits single phase behaviour throughout and avoids the phase separation into two distinct crystallographic phases with different magnetic structures and Fe valence distributions reported recently, which likely occurs due to partial Fe2+ for Ca2+ substitution. This underlines the sensitivity of the magnetism and chemistry of these mixed-valent systems to composition.	Dec 2019

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