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213 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
I09-Surface and Interface Structural Analysis	Surface chemistry dependence on aluminum doping in Ni-rich LiNi0.8Co0.2−yAlyO2 cathodes Zachary W. Lebens-higgins , David M. Halat , Nicholas V. Faenza , Matthew J. Wahila , Manfred Mascheck , Tomas Wiell , Susanna K. Eriksson , Paul Palmgren , Jose Rodriguez , Fadwa Badway , Nathalie Pereira , Glenn G. Amatucci , Tien-lin Lee , Clare P. Grey , Louis F. J. Piper Scientific Reports 9 DOI: 10.1038/s41598-019-53932-6 Diamond Proposal Number(s): [22250, 22148] Open Access Show Abstract ▼ Abstract: Aluminum is a common dopant across oxide cathodes for improving the bulk and cathode-electrolyte interface (CEI) stability. Aluminum in the bulk is known to enhance structural and thermal stability, yet the exact influence of aluminum at the CEI remains unclear. To address this, we utilized a combination of X-ray photoelectron and absorption spectroscopy to identify aluminum surface environments and extent of transition metal reduction for Ni-rich LiNi0.8Co0.2−yAlyO2 (0%, 5%, or 20% Al) layered oxide cathodes tested at 4.75 V under thermal stress (60 °C). For these tests, we compared the conventional LiPF6 salt with the more thermally stable LiBF4 salt. The CEI layers are inherently different between these two electrolyte salts, particularly for the highest level of Al-doping (20%) where a thicker (thinner) CEI layer is found for LiPF6 (LiBF4). Focusing on the aluminum environment, we reveal the type of surface aluminum species are dependent on the electrolyte salt, as Al-O-F- and Al-F-like species form when using LiPF6 and LiBF4, respectively. In both cases, we find cathode-electrolyte reactions drive the formation of a protective Al-F-like barrier at the CEI in Al-doped oxide cathodes.	Dec 2019
I24-Microfocus Macromolecular Crystallography	Binding and structural analyses of potent inhibitors of the human Ca2+/calmodulin dependent protein kinase kinase 2 (CAMKK2) identified from a collection of commercially-available kinase inhibitors Gerson S. Profeta , Caio V. Dos Reis , André Da S. Santiago , Paulo H. C. Godoi , Angela M. Fala , Carrow I. Wells , Roger Sartori , Anita P. T. Salmazo , Priscila Z. Ramos , Katlin B. Massirer , Jonathan M. Elkins , David H. Drewry , Opher Gileadi , Rafael M. Counago Scientific Reports 9 DOI: 10.1038/s41598-019-52795-1 Diamond Proposal Number(s): [16171] Open Access Show Abstract ▼ Abstract: Calcium/Calmodulin-dependent Protein Kinase Kinase 2 (CAMKK2) acts as a signaling hub, receiving signals from various regulatory pathways and decoding them via phosphorylation of downstream protein kinases - such as AMPK (AMP-activated protein kinase) and CAMK types I and IV. CAMKK2 relevance is highlighted by its constitutive activity being implicated in several human pathologies. However, at present, there are no selective small-molecule inhibitors available for this protein kinase. Moreover, CAMKK2 and its closest human homolog, CAMKK1, are thought to have overlapping biological roles. Here we present six new co-structures of potent ligands bound to CAMKK2 identified from a library of commercially-available kinase inhibitors. Enzyme assays confirmed that most of these compounds are equipotent inhibitors of both human CAMKKs and isothermal titration calorimetry (ITC) revealed that binding to some of these molecules to CAMKK2 is enthalpy driven. We expect our results to advance current efforts to discover small molecule kinase inhibitors selective to each human CAMKK.	Nov 2019
I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography	A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation Pooja Sharma , Robert Mahen , Maxim Rossmann , Jamie E. Stokes , Bryn Hardwick , David J. Huggins , Amy Emery , Dominique L. Kunciw , Marko Hyvonen , David R. Spring , Grahame J. Mckenzie , Ashok R. Venkitaraman Scientific Reports 9 DOI: 10.1038/s41598-019-50702-2 Diamond Proposal Number(s): [7141, 9537] Open Access Show Abstract ▼ Abstract: The human polo-like kinase PLK1 coordinates mitotic chromosome segregation by phosphorylating multiple chromatin- and kinetochore-binding proteins. How PLK1 activity is directed to specific substrates via phosphopeptide recognition by its carboxyl-terminal polo-box domain (PBD) is poorly understood. Here, we combine molecular, structural and chemical biology to identify a determinant for PLK1 substrate recognition that is essential for proper chromosome segregation. We show that mutations ablating an evolutionarily conserved, Tyr-lined pocket in human PLK1 PBD trigger cellular anomalies in mitotic progression and timing. Tyr pocket mutations selectively impair PLK1 binding to the kinetochore phosphoprotein substrate PBIP1, but not to the centrosomal substrate NEDD1. Through a structure-guided approach, we develop a small-molecule inhibitor, Polotyrin, which occupies the Tyr pocket. Polotyrin recapitulates the mitotic defects caused by mutations in the Tyr pocket, further evidencing its essential function, and exemplifying a new approach for selective PLK1 inhibition. Thus, our findings support a model wherein substrate discrimination via the Tyr pocket in the human PLK1 PBD regulates mitotic chromosome segregation to preserve genome integrity.	Nov 2019
I13-2-Diamond Manchester Imaging	Tracking capsule activation and crack healing in a microcapsule-based self-healing polymer S. A. Mcdonald , S. B. Coban , N. R. Sottos , P. J. Withers Scientific Reports 9 DOI: 10.1038/s41598-019-54242-7 Diamond Proposal Number(s): [4022] Open Access Show Abstract ▼ Abstract: Structural polymeric materials incorporating a microencapsulated liquid healing agent demonstrate the ability to autonomously heal cracks. Understanding how an advancing crack interacts with the microcapsules is critical to optimizing performance through tailoring the size, distribution and density of these capsules. For the first time, time-lapse synchrotron X-ray phase contrast computed tomography (CT) has been used to observe in three-dimensions (3D) the dynamic process of crack growth, microcapsule rupture and progressive release of solvent into a crack as it propagates and widens, providing unique insights into the activation and repair process. In this epoxy self-healing material, 150 µm diameter microcapsules within 400 µm of the crack plane are found to rupture and contribute to the healing process, their discharge quantified as a function of crack propagation and distance from the crack plane. Significantly, continued release of solvent takes place to repair the crack as it grows and progressively widens.	Nov 2019
I15-Extreme Conditions	Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell Simone Anzellini , Daniel Errandonea , Claudio Cazorla , Simon Macleod , Virginia Monteseguro , Silvia Boccato , Enrico Bandiello , Daniel Diaz Anichtchenko , Catalin Popescu , Christine M. Beavers Scientific Reports 9 DOI: 10.1038/s41598-019-51037-8 Diamond Proposal Number(s): [23122] Open Access Show Abstract ▼ Abstract: The high-pressure and high-temperature structural and chemical stability of ruthenium has been investigated via synchrotron X-ray diffraction using a resistively heated diamond anvil cell. In the present experiment, ruthenium remains stable in the hcp phase up to 150 GPa and 960 K. The thermal equation of state has been determined based upon the data collected following four different isotherms. A quasi-hydrostatic equation of state at ambient temperature has also been characterized up to 150 GPa. The measured equation of state and structural parameters have been compared to the results of ab initio simulations performed with several exchange-correlation functionals. The agreement between theory and experiments is generally quite good. Phonon calculations were also carried out to show that hcp ruthenium is not only structurally but also dynamically stable up to extreme pressures. These calculations also allow the pressure dependence of the Raman-active E2g mode and the silent B1g mode of Ru to be determined.	Oct 2019
I15-Extreme Conditions	Quasi-hydrostatic equation of state of silicon up to 1 megabar at ambient temperature Simone Anzellini , Michael T. Wharmby , Francesca Miozzi , Annette Kleppe , Dominik Daisenberger , Heribert Wilhelm Scientific Reports 9 DOI: 10.1038/s41598-019-51931-1 Diamond Proposal Number(s): [13527] Open Access Show Abstract ▼ Abstract: The isothermal equation of state of silicon has been determined by synchrotron x-ray diffraction experiments up to 105.2 GPa at room temperature using diamond anvil cells. A He-pressure medium was used to minimize the effect of uniaxial stress on the sample volume and ruby, gold and tungsten pressure gauges were used. Seven different phases of silicon have been observed along the experimental conditions covered in the present study.	Oct 2019
I15-Extreme Conditions	In situ characterization of the high pressure – high temperature melting curve of platinum Simone Anzellini , Virginia Monteseguro , Enrico Bandiello , Agnes Dewaele , Leonid Burakovsky , Daniel Errandonea Scientific Reports 9 DOI: 10.1038/s41598-019-49676-y Diamond Proposal Number(s): [21190] Open Access Show Abstract ▼ Abstract: In this work, the melting line of platinum has been characterized both experimentally, using synchrotron X-ray diffraction in laser-heated diamond-anvil cells, and theoretically, using ab initio simulations. In the investigated pressure and temperature range (pressure between 10 GPa and 110 GPa and temperature between 300 K and 4800 K), only the face-centered cubic phase of platinum has been observed. The melting points obtained with the two techniques are in good agreement. Furthermore, the obtained results agree and considerably extend the melting line previously obtained in large-volume devices and in one laser-heated diamond-anvil cells experiment, in which the speckle method was used as melting detection technique. The divergence between previous laser-heating experiments is resolved in favor of those experiments reporting the higher melting slope.	Sep 2019
I13-2-Diamond Manchester Imaging	Quantification of the whole lymph node vasculature based on tomography of the vessel corrosion casts M. Jafarnejad , A. Z. Ismail , D. Duarte , C. Vyas , A. Ghahramani , D. C. Zawieja , C. Lo Celso , G. Poologasundarampillai , J. E. Moore Scientific Reports 9 DOI: 10.1038/s41598-019-49055-7 Diamond Proposal Number(s): [13750] Open Access Show Abstract ▼ Abstract: Lymph nodes (LN) are crucial for immune function, and comprise an important interface between the blood and lymphatic systems. Blood vessels (BV) in LN are highly specialized, featuring high endothelial venules across which most of the resident lymphocytes crossed. Previous measurements of overall lymph and BV flow rates demonstrated that fluid also crosses BV walls, and that this is important for immune function. However, the spatial distribution of the BV in LN has not been quantified to the degree necessary to analyse the distribution of transmural fluid movement. In this study, we seek to quantify the spatial localization of LNBV, and to predict fluid movement across BV walls. MicroCT imaging of murine popliteal LN showed that capillaries were responsible for approximately 75% of the BV wall surface area, and that this was mostly distributed around the periphery of the node. We then modelled blood flow through the BV to obtain spatially resolved hydrostatic pressures, which were then combined with Starling’s law to predict transmural flow. Much of the total 10 nL/min transmural flow (under normal conditions) was concentrated in the periphery, corresponding closely with surface area distribution. These results provide important insights into the inner workings of LN, and provide a basis for further exploration of the role of LN flow patterns in normal and pathological functions.	Sep 2019
B21-High Throughput SAXS	Structure of full-length wild-type human phenylalanine hydroxylase by small angle X-ray scattering reveals substrate-induced conformational stability Catarina S. Tomé , Raquel R. Lopes , Pedro M. F. Sousa , Mariana P. Amaro , João Leandro , Haydyn D. T. Mertens , Paula Leandro , João B. Vicente Scientific Reports 9 DOI: 10.1038/s41598-019-49944-x Open Access Show Abstract ▼ Abstract: Human phenylalanine hydroxylase (hPAH) hydroxylates l-phenylalanine (l-Phe) to l-tyrosine, a precursor for neurotransmitter biosynthesis. Phenylketonuria (PKU), caused by mutations in PAH that impair PAH function, leads to neurological impairment when untreated. Understanding the hPAH structural and regulatory properties is essential to outline PKU pathophysiological mechanisms. Each hPAH monomer comprises an N-terminal regulatory, a central catalytic and a C-terminal oligomerisation domain. To maintain physiological l-Phe levels, hPAH employs complex regulatory mechanisms. Resting PAH adopts an auto-inhibited conformation where regulatory domains block access to the active site. l-Phe-mediated allosteric activation induces a repositioning of the regulatory domains. Since a structure of activated wild-type hPAH is lacking, we addressed hPAH l-Phe-mediated conformational changes and report the first solution structure of the allosterically activated state. Our solution structures obtained by small-angle X-ray scattering support a tetramer with distorted P222 symmetry, where catalytic and oligomerisation domains form a core from which regulatory domains protrude, positioning themselves close to the active site entrance in the absence of l-Phe. Binding of l-Phe induces a large movement and dimerisation of regulatory domains, exposing the active site. Activated hPAH is more resistant to proteolytic cleavage and thermal denaturation, suggesting that the association of regulatory domains stabilises hPAH.	Sep 2019
B22-Multimode InfraRed imaging And Microspectroscopy	Ultrasound delivery of Surface Enhanced InfraRed Absorption active gold-nanoprobes into fibroblast cells: a biological study via Synchrotron-based InfraRed microanalysis at single cell level F. Domenici , A. Capocefalo , F. Brasili , A. Bedini , C. Giliberti , R. Palomba , I. Silvestri , S. Scarpa , S. Morrone , G. Paradossi , M. D. Frogley , G. Cinque Scientific Reports 9 DOI: 10.1038/s41598-019-48292-0 Diamond Proposal Number(s): [8055] Open Access Show Abstract ▼ Abstract: Ultrasound (US) induced transient membrane permeabilisation has emerged as a hugely promising tool for the delivery of exogenous vectors through the cytoplasmic membrane, paving the way to the design of novel anticancer strategies by targeting functional nanomaterials to specific biological sites. An essential step towards this end is the detailed recognition of suitably marked nanoparticles in sonoporated cells and the investigation of the potential related biological effects. By taking advantage of Synchrotron Radiation Fourier Transform Infrared micro-spectroscopy (SR-microFTIR) in providing highly sensitive analysis at the single cell level, we studied the internalisation of a nanoprobe within fibroblasts (NIH-3T3) promoted by low-intensity US. To this aim we employed 20 nm gold nanoparticles conjugated with the IR marker 4-aminothiophenol. The significant Surface Enhanced Infrared Absorption provided by the nanoprobes, with an absorbance increase up to two orders of magnitude, allowed us to efficiently recognise their inclusion within cells. Notably, the selective and stable SR-microFTIR detection from single cells that have internalised the nanoprobe exhibited clear changes in both shape and intensity of the spectral profile, highlighting the occurrence of biological effects. Flow cytometry, immunofluorescence and murine cytokinesis-block micronucleus assays confirmed the presence of slight but significant cytotoxic and genotoxic events associated with the US-nanoprobe combined treatments. Our results can provide novel hints towards US and nanomedicine combined strategies for cell spectral imaging as well as drug delivery-based therapies.	Aug 2019

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