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11,768 items found (0 items not approved), displaying 81 to 90.[First/Prev] 5, 6, 7, 8, 9, 10, 11, 12 [Next/Last]

Instruments / Technical Area	Publication Details	Published
I03-Macromolecular Crystallography	Evidence of escape of SARS-CoV-2 variant B.1.351 from natural and vaccine induced sera Daming Zhou , Wanwisa Dejnirattisai , Piyada Supasa , Chang Liu , Alexander J. Mentzer , Helen M. Ginn , Yuguang Zhao , Helen M. E. Duyvesteyn , Aekkachai Tuekprakhon , Rungtiwa Nutalai , Beibei Wang , Guido C. Paesen , Cesar Lopez-camacho , Jose Slon-campos , Bassam Hallis , Naomi Coombes , Kevin Bewley , Sue Charlton , Thomas S. Walter , Donal Skelly , Sheila F. Lumley , Christina Dold , Robert Levin , Tao Dong , Andrew J. Pollard , Julian C. Knight , Derrick Crook , Teresa Lambe , Elizabeth Clutterbuck , Sagida Bibi , Amy Flaxman , Mustapha Bittaye , Sandra Belij-rammerstorfer , Sarah Gilbert , William James , Miles W. Carroll , Paul Klenerman , Eleanor Barnes , Susanna J. Dunachie , Elizabeth E. Fry , Juthathip Mongkolspaya , Jingshan Ren , David I. Stuart , Gavin R. Screaton Cell DOI: 10.1016/j.cell.2021.02.037 Diamond Proposal Number(s): [27009] Open Access Show Abstract ▼ Abstract: The race to produce vaccines against SARS-CoV-2 began when the first sequence was published, and this forms the basis for vaccines currently deployed globally. Independent lineages of SARS-CoV-2 have recently been reported: UK–B.1.1.7, South Africa–B.1.351 and Brazil–P.1. These variants have multiple changes in the immunodominant spike protein which facilitates viral cell entry via the Angiotensin converting enzyme-2 (ACE2) receptor. Mutations in the receptor recognition site on the spike are of great concern for their potential for immune escape. Here we describe a structure-function analysis of B.1.351 using a large cohort of convalescent and vaccinee serum samples. The receptor binding domain mutations provide tighter ACE2 binding and widespread escape from monoclonal antibody neutralization largely driven by E484K although K417N and N501Y act together against some important antibody classes. In a number of cases it would appear that convalescent and some vaccine serum offers limited protection against this variant.	Feb 2021
B18-Core EXAFS B22-Multimode InfraRed imaging And Microspectroscopy I11-High Resolution Powder Diffraction	Catalytic decomposition of NO2 over a copper-decorated metal–organic framework by non-thermal plasma Shaojun Xu , Xue Han , Yujie Ma , Thien D. Duong , Longfei Lin , Emma K. Gibson , Alena Sheveleva , Sarayute Chansai , Alex Walton , Duc-the Ngo , Mark D. Frogley , Chiu C. Tang , Floriana Tuna , Eric J. L. Mcinnes , C. Richard A. Catlow , Christopher Hardacre , Sihai Yang , Martin Schroeder Cell Reports Physical Science 3 DOI: 10.1016/j.xcrp.2021.100349 Open Access Show Abstract ▼ Abstract: Efficient catalytic conversion of NO2 to non-harmful species remains an important target for research. State-of-the-art deNOx processes are based upon ammonia (NH3)-assisted selective catalytic reduction (NH3-SCR) over Cu-exchanged zeolites at elevated temperatures. Here, we describe a highly efficient non-thermal plasma (NTP) deNOx process catalyzed by a Cu-embedded metal-organic framework, Cu/MFM-300(Al), at room temperature. Under NTP activation at 25°C, Cu/MFM-300(Al) enables direct decomposition of NO2 into N2, NO, N2O, and O2 without the use of NH3 or other reducing agents. NO2 conversion of 96% with a N2 selectivity of 82% at a turnover frequency of 2.9 h−1 is achieved, comparable to leading NH3-SCR catalysts that use NH3 operating at 250°C–550°C. The mechanism for the rate-determining step (NO→N2) is elucidated by in operando diffuse reflectance infrared Fourier transform spectroscopy, and electron paramagnetic resonance spectroscopy confirms the formation of Cu2+⋯NO nitrosylic adducts on Cu/MFM-300(Al), which facilitates NO dissociation and results in the notable N2 selectivity.	Feb 2021
I04-Macromolecular Crystallography	Three-dimensional structure of human cyclooxygenase (hCOX)-1 Morena Miciaccia , Benny Danilo Belviso , Mariaclara Iaselli , Gino Cingolani , Savina Ferorelli , Marianna Cappellari , Paola Loguercio Polosa , Maria Grazia Perrone , Rocco Caliandro , Antonio Scilimati Scientific Reports 11 DOI: 10.1038/s41598-021-83438-z Diamond Proposal Number(s): [15832] Open Access Show Abstract ▼ Abstract: The beneficial effects of Cyclooxygenases (COX) inhibitors on human health have been known for thousands of years. Nevertheless, COXs, particularly COX-1, have been linked to a plethora of human diseases such as cancer, heart failure, neurological and neurodegenerative diseases only recently. COXs catalyze the first step in the biosynthesis of prostaglandins (PGs) and are among the most important mediators of inflammation. All published structural work on COX-1 deals with the ovine isoenzyme, which is easier to produce in milligram-quantities than the human enzyme and crystallizes readily. Here, we report the long-sought structure of the human cyclooxygenase-1 (hCOX-1) that we refined to an R/Rfree of 20.82/26.37, at 3.36 Å resolution. hCOX-1 structure provides a detailed picture of the enzyme active site and the residues crucial for inhibitor/substrate binding and catalytic activity. We compared hCOX-1 crystal structure with the ovine COX-1 and human COX-2 structures by using metrics based on Cartesian coordinates, backbone dihedral angles, and solvent accessibility coupled with multivariate methods. Differences and similarities among structures are discussed, with emphasis on the motifs responsible for the diversification of the various enzymes (primary structure, stability, catalytic activity, and specificity). The structure of hCOX-1 represents an essential step towards the development of new and more selective COX-1 inhibitors of enhanced therapeutic potential.	Feb 2021
I03-Macromolecular Crystallography Krios I-Titan Krios I at Diamond	The antigenic anatomy of SARS-CoV-2 receptor binding domain Wanwisa Dejnirattisai , Daming Zhou , Helen M. Ginn , Helen M. E. Duyvesteyn , Piyada Supasa , James Brett Case , Yuguang Zhao , Thomas Walter , Alexander J. Mentzer , Chang Liu , Beibei Wang , Guido C. Paesen , Jose Slon-campos , César López-camacho , Natasha M. Kafai , Adam L. Bailey , Rita E. Chen , Baoling Ying , Craig Thompson , Jai Bolton , Alex Fyfe , Sunetra Gupta , Tiong Kit Tan , Javier Gilbert-jaramillo , William James , Michael Knight , Miles W. Carroll , Donal Skelly , Christina Dold , Yanchun Peng , Robert Levin , Tao Dong , Andrew J. Pollard , Julian C. Knight , Paul Klenerman , Nigel Temperton , David R. Hall , Mark A. Williams , Neil G. Paterson , Felicity Bertram , C. Alistair Siebert , Daniel K. Clare , Andrew Howe , Julika Radecke , Yun Song , Alain R. Townsend , Kuan-ying A. Huang , Elizabeth E. Fry , Juthathip Mongkolsapaya , Michael S. Diamond , Jingshan Ren , David I. Stuart , Gavin R. Screaton Cell DOI: 10.1016/j.cell.2021.02.032 Diamond Proposal Number(s): [27009, 26983] Open Access Show Abstract ▼ Abstract: Antibodies are crucial to immune protection against SARS-CoV-2, with some in emergency use as therapeutics. Here we identify 377 human monoclonal antibodies (mAbs) recognizing the virus spike, and focus mainly on 80 that bind the receptor binding domain (RBD). We devise a competition data driven method to map RBD binding sites. We find that although antibody binding sites are widely dispersed, neutralizing antibody binding is focused, with nearly all highly inhibitory mAbs (IC50<0.1μg/ml) blocking receptor interaction, except for one that binds a unique epitope in the N-terminal domain. Many of these neutralizing mAbs use public V-genes and are close to germline. We dissect the structural basis of recognition for this large panel of antibodies through X-ray crystallography and cryo-electron microscopy of 19 Fab-antigen structures. We find novel binding modes for some potently inhibitory antibodies and demonstrate that strongly neutralizing mAbs protect, prophylactically or therapeutically, in animal models.	Feb 2021
I11-High Resolution Powder Diffraction	Negative X-ray expansion in cadmium cyanide Chloe S. Coates , Claire A. Murray , Hanna L. B. Bostroem , Emily M. Reynolds , Andrew L. Goodwin Materials Horizons 66 DOI: 10.1039/D0MH01989E Diamond Proposal Number(s): [18786, 17375] Open Access Show Abstract ▼ Abstract: Cadmium cyanide, Cd(CN)2, is a flexible coordination polymer best studied for its strong and isotropic negative thermal expansion (NTE) effect. Here we show that this NTE is actually X-ray-exposure dependent: Cd(CN)2 contracts not only on heating but also on irradiation by X-rays. This behaviour contrasts that observed in other beam-sensitive materials, for which X-ray exposure drives lattice expansion. We call this effect ‘negative X-ray expansion’ (NXE) and suggest its origin involves an interaction between X-rays and cyanide ‘flips’; in particular, we rule out local heating as a possible mechanism. Irradiation also affects the nature of a low-temperature phase transition. Our analysis resolves discrepancies in NTE coefficients reported previously on the basis of X-ray diffraction measurements, and we establish the ‘true’ NTE behaviour of Cd(CN)2 across the temperature range 150–750 K. The interplay between irradiation and mechanical response in Cd(CN)2 highlights the potential for exploiting X-ray exposure in the design of functional materials.	Feb 2021
B22-Multimode InfraRed imaging And Microspectroscopy I11-High Resolution Powder Diffraction	Binding and separation of CO2, SO2 and C2H2 in homo- and hetero-metallic metal-organic framework materials Lydia Briggs , Ruth Newby , Xue Han , Christopher Morris , Mathew Savage , Cristina Perez , Timothy L. Easun , Mark Frogley , Gianfelice Cinque , Claire A. Murray , Chiu C. Tang , Sihai Yang , Junliang Sun , Martin Schroeder Journal Of Materials Chemistry A DOI: 10.1039/D1TA00687H Diamond Proposal Number(s): [22137, 22138] Open Access Show Abstract ▼ Abstract: We report the adsorption of C2H2, CO2 and SO2 in a new, ultra-stable Cr(III)-based MOF, MFM-300(Cr), {[Cr2(OH)2(L)], H4L = biphenyl-3,3',5,5'-tetracarboxylic acid}. MFM-300(Cr) shows uptakes of 7.37, 7.73 and 8.59 mmol g-1 for CO2, C2H2 and SO2, respectively, at 273 K, 1.0 bar, and shows a higher selectivity for SO2/CO2 compared with the Al(III) analogue MFM-300(Al) (selectivity of 79 vs. 45). In order to monitor the effects of changing metal centre on gas uptake and to integrate the properties of the homometallic analogues, the mixed metal MFM-300(Al0.67Cr0.33), [Al1.34Cr0.66(OH)2L] has been synthesised. In situ synchrotron micro-FTIR spectroscopy has identified distinct CO2 binding environments on Al-O(H)-Al, Cr-O(H)-Cr and Al-O(H)-Cr bridges in MFM-300(Al0.67Cr0.33), and we have determined the binding domains for these gases by in situ synchrotron X-ray diffraction in both MFM-300(Cr) and MFM-300(Al0.67Cr0.33). The capability of these materials for gas separation has been confirmed by dynamic breakthrough experiments. The incorporation of Al(III) and Cr(III) within the same framework allows tuning of the host-guest and guest-guest interactions within these functional porous materials.	Feb 2021
I11-High Resolution Powder Diffraction I12-JEEP: Joint Engineering, Environmental and Processing	Single-step synthesis and interface tuning of core–shell metal–organic framework nanoparticles Kieran W. P. Orr , Sean M. Collins , Emily M. Reynolds , Frank Nightingale , Hanna L. B. Bostroem , Simon J. Cassidy , Daniel M. Dawson , Sharon E. Ashbrook , Oxana Magdysyuk , Paul A. Midgley , Andrew L. Goodwin , Hamish H.-m. Yeung Chemical Science 13 DOI: 10.1039/D0SC03940C Diamond Proposal Number(s): [20946, 18786] Open Access Show Abstract ▼ Abstract: Control over the spatial distribution of components in metal–organic frameworks has potential to unlock improved performance and new behaviour in separations, sensing and catalysis. We report an unprecedented single-step synthesis of multi-component metal–organic framework (MOF) nanoparticles based on the canonical ZIF-8 (Zn) system and its Cd analogue, which form with a core–shell structure whose internal interface can be systematically tuned. We use scanning transmission electron microscopy, X-ray energy dispersive spectroscopy and a new composition gradient model to fit high-resolution X-ray diffraction data to show how core–shell composition and interface characteristics are intricately controlled by synthesis temperature and reaction composition. Particle formation is investigated by in situ X-ray diffraction, which reveals that the spatial distribution of components evolves with time and is determined by the interplay of phase stability, crystallisation kinetics and diffusion. This work opens up new possibilities for the control and characterisation of functionality, component distribution and interfaces in MOF-based materials.	Feb 2021
I16-Materials and Magnetism	Structural involvement in the melting of the charge density wave in 1T − TiSe2 Max Burian , Michael Porer , Jose R. L. Mardegan , Vincent Esposito , Sergii Parchenko , Bulat Burganov , Namrata Gurung , Mahesh Ramakrishnan , Valerio Scagnoli , Hiroki Ueda , Sonia Francoual , Federica Fabrizi , Yoshikazu Tanaka , Tadashi Togashi , Yuya Kubota , Makina Yabashi , Kai Rossnagel , Steven L. Johnson , Urs Staub Physical Review Research 3 DOI: 10.1103/PhysRevResearch.3.013128 Diamond Proposal Number(s): [15742] Open Access Show Abstract ▼ Abstract: In this work, we use ultrafast pump-probe nonresonant and resonant x-ray diffraction to track the periodic lattice distortion and the electronic charge density wave in 1 T − TiSe 2 upon optical excitation. We observe a fluence regime in which the periodic lattice deformation is strongly suppressed but the charge density wave related Se 4 p orbital order remains mostly intact. Complete melting of both structural and electronic order occurs four to five times faster than expected from a purely electronic charge-screening process, strongly suggesting a structurally assisted weakening of excitonic correlations. Our experimental data provide insight on the intricate coupling between structural and electronic order in stabilizing the periodic-lattice-distortion/charge-density-wave state in 1 T − TiSe 2 . The results further show that electron-phonon coupling can lead to different, energy dependent phase-transition pathways in condensed matter systems, opening different possibilities in the conception of nonequilibrium phenomena at the ultrafast scale.	Feb 2021
I03-Macromolecular Crystallography I04-Macromolecular Crystallography	Structure and mechanism of Pseudomonas aeruginosa PA0254/HudA, a prFMN-dependent pyrrole-2-carboxylic acid decarboxylase linked to virulence Karl A. P. Payne , Stephen A. Marshall , Karl Fisher , Stephen E. J. Rigby , Matthew J. Cliff , Reynard Spiess , Diego M. Cannas , Igor Larrosa , Sam Hay , David Leys Acs Catalysis DOI: 10.1021/acscatal.0c05042 Diamond Proposal Number(s): [12788] Open Access Show Abstract ▼ Abstract: The UbiD family of reversible (de)carboxylases depends on the recently discovered prenylated-FMN (prFMN) cofactor for activity. The model enzyme ferulic acid decarboxylase (Fdc1) decarboxylates unsaturated aliphatic acids via a reversible 1,3-cycloaddition process. Protein engineering has extended the Fdc1 substrate range to include (hetero)aromatic acids, although catalytic rates remain poor. This raises the question how efficient decarboxylation of (hetero)aromatic acids is achieved by other UbiD family members. Here, we show that the Pseudomonas aeruginosa virulence attenuation factor PA0254/HudA is a pyrrole-2-carboxylic acid decarboxylase. The crystal structure of the enzyme in the presence of the reversible inhibitor imidazole reveals a covalent prFMN–imidazole adduct is formed. Substrate screening reveals HudA and selected active site variants can accept a modest range of heteroaromatic compounds, including thiophene-2-carboxylic acid. Together with computational studies, our data suggests prFMN covalent catalysis occurs via electrophilic aromatic substitution and links HudA activity with the inhibitory effects of pyrrole-2-carboxylic acid on P. aeruginosa quorum sensing.	Feb 2021
NONE-No attached Diamond beamline	Modification of the van der Waals interaction at the Bi2 Te3 and Ge(111) interface Kenji Nawa , Demie Kepaptsoglou , Arsham Ghasemi , Philip Hasnip , Guillermo Bárcena-gonzález , Giuseppe Nicotra , Pedro L. Galindo , Quentin M. Ramasse , Kohji Nakamura , Susannah C. Speller , Balati Kuerbanjiang , Thorsten Hesjedal , Vlado K. Lazarov Physical Review Materials 5 DOI: 10.1103/PhysRevMaterials.5.024203 Show Abstract ▼ Abstract: We present a structural and density-functional theory study of the interface of the quasi-twin-free grown three-dimensional topological insulator Bi 2 Te 3 on Ge(111). Aberration-corrected scanning transmission electron microscopy and electron energy-loss spectroscopy in combination with first-principles calculations show that the weak van der Waals adhesion between the Bi 2 Te 3 quintuple layer and Ge can be overcome by forming an additional Te layer at their interface. The first-principles calculations of the formation energy of the additional Te layer show it to be energetically favorable as a result of the strong hybridization between the Te and Ge.	Feb 2021

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