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666 results for “Diffraction”
Diffraction data for CCDC 2031535–2031545 and 2031863–2031890. Claudetite I at various temperatures and pressures
<p>Diffraction data for claudetite I, monoclinic arsenic(III) oxide polymorph collected at room and low temperature (single-crystal diffraction data corresponding to CCDC 2031535-20311545) and at high pressure (powder diffraction data corresponding to CCDC 2031863–2031890).</p>
Raw data and Figures for the article "Strain Wave Pathway to Semiconductor-to-Metal Transition Revealed by Time Resolved X-ray Powder Diffraction"
<p>- Raw data from Jungfrau Integrating pixel detector (together with azimuthally averaged curves)</p> <p>- Script to create time resolved data from raw data</p> <p>- Scripts to generates main figures of the article.</p>
Diffraction data for CCDC 1998115 and 1998116.
<p>Diffraction data for CCDC 1998115 and 1998116 (5-methyl-6-(3-methyl-1,4-dithian-2-yl)-2,3-dihydro-1,4-dithiine enantiomers</p>
Raw diffraction images of hollow-forming cypovirus polyhedra mutant crystals (H3L2 deletion)
<p>Crystal structure of cypovirus polyhedra mutant (H3L2 deletion) to form hollow inside (PDB code: <a href="https://www.rcsb.org/structure/6LEE">6LEE</a>).</p> <p>Small-wedge (5° or 10°/each) datasets were collected from loop-harvested microcrystals using <a href="https://github.com/keitaroyam/yamtbx/blob/master/doc/eiger-en.md">EIGER</a> X 9M detector at a wavelength of 1 Å using a microbeam on BL32XU, SPring-8. </p> <p>All diffraction images were processed using XDS through <a href="https://github.com/keitaroyam/yamtbx/blob/master/doc/kamo-en.md">KAMO</a> pipeline, and merged using XSCALE with kamo.multi_merge. The crystals belong to space group I23 with a=103.8 Å. Finally 45 datasets were merged at 1.95 Å resolution in the published result. </p>
Data from: The interaction of fatigue cracks with a residual stress field using thermoelastic stress analysis and synchrotron x-ray diffraction experiments
This article presents an experimental study on the fatigue behaviour of cracks emanating from cold-expanded holes utilising thermoelastic stress analysis (TSA) and synchrotron x-ray diffraction (SXRD) techniques with the aim of resolving the long-standing ambiguity in the literature regarding potential relaxation, or modification, of beneficial compressive residual stresses as a result of fatigue crack propagation. The crack growth rates are found to be substantially lower as the crack tip moved through the residual stress zone induced by cold expansion. The TSA results demonstrated that the crack tip plastic zones were reduced in size by the presence of the residual compressive stresses induced by cold expansion. The crack tip plastic zones were found to be insignificant in size in comparison to the residual stress zone resulting from cold expansion, which implied that they were unlikely to have had a notable impact on the surrounding residual stresses induced by cold expansion. The residual stress distributions measured along the direction of crack growth, using SXRD, showed no signs of any significant stress relaxation or redistribution, which validates the conclusions drawn from the TSA data. Fractographic analysis qualitatively confirmed the influence on crack initiation of the residual stresses induced by the cold expansion. It was found that the application of single compressive overload caused a relaxation, or reduction in the residual stresses, which has wider implications for improving the fatigue life.
Trypanosoma brucei L-threonine dehydrogenase high resolution diffraction images.
<p>Diffraction images obtained in the high resolution pass for apo-L-threonine dehydrogenase from <em>T. brucei</em>. </p>
The 1.1 Å Structure of the Periplasmic Phosphate-Binding Protein from Stenotrophomonas maltophilia - a crystallisation contaminant identified by molecular replacement using the entire protein database (X-ray diffraction images).
<p>During efforts to crystallise the enzyme 2,4-dihydroxyacetophenone dioxygenase (DAD) from <em>Alcaligenes</em> sp. 4HAP, a small number of strongly diffracting protein crystals were obtained after two years of crystal growth in one condition. The crystals diffracted synchrotron radiation to almost 1.0 Å resolution and were, until recently, assumed to be formed by the DAD protein. However, when another crystal form of this enzyme was eventually solved at lower resolution, molecular replacement using this structure as the search model did not give a convincing solution with the original atomic resolution dataset. Hence we considered that these crystals might be due to a protein impurity, although molecular replacement using the structures of common crystallisation contaminants as search models again failed. A script to perform molecular replacement using MOLREP (Vagin, A. & Teplyakov, A. (2010). Acta Crystallogr. D 66, 22-25.) in which the first chain of every structure in the PDB was used as a search model was run on a multi-core cluster. This identified a number of prokaryotic phosphate binding proteins as scoring highly in the MOLREP peak lists. Calculation of an electron density map at 1.1 Å resolution allowed most of the amino acids to be identified visually and built into the model. A BLAST search then indicated that the molecule was most probably a phosphate binding protein from <em>Stenotrophomonas maltophilia</em> (UniProt ID: B4SL31; gene ID: Smal_2208) and fitting of the corresponding sequence to the atomic resolution map fully corroborated this. Proteins in this family have been linked with the virulence of antibiotic resistant strains of pathogenic bacteria and with biofilm formation. The structure has been refined to an R-factor of 10.15 % and an R-free of 12.46 % at 1.1 Å resolution. The molecule adopts the type-II periplasmic binding protein fold with a number of extensively elaborated loop regions. A fully-dehydrated phosphate anion is bound tightly between the two domains of the protein and interacts with conserved residues and a number of helix dipoles. </p>
Fig. 1 in Two New Species of Aglyptinus Cockerell with Unusual Sexually Dimorphic Antennae and Diffraction Gratings (Coleoptera: Leiodidae)
Fig. 1. Head of Aglyptinus tumerus Seago and Wheeler, dorsal view.
Raw ultrafast electron diffraction data of photoexcited nitrobenzene
<p>Raw gas phase ultrafast electron diffraction dataset of the molecule nitrobenzene after photoexcitation at 266 nm.</p> <p>The file "20180629_1619.zip" contains a folder structure with images of the detector background.</p> <p>The file"20180929_1630.zip" contains a folder structure with images of the diffraction patterns.</p> <p>The folder structure is as follows: Each scan of the pump-probe delay steps is in a separate folder "scanxxx" with xxx being the scan number. Each of these scan folders contains two subfolders, "I0" and "images-ANDOR1". The diffraction patterns of each delay step are contained in the latter folder. The filename has the following structure: ANDOR2_delay-x-y_z_a_0001.tif with x being the order of the delay step in which it was obtained, y being the delay stage position in mm, z being the date, and a being the time of data acquisition.</p> <p> </p>
Raw data for "Accuracy in cement hydration investigations: combined X-ray microtomography and powder diffraction analyses" paper
<p>Raw data for "Accuracy in cement hydration investigations: combined X-ray microtomography and powder diffraction analyses" paper, including:</p> <p>- TG-DTA</p> <p>- X-ray diffraction data.</p> <p>- micro-CT data.</p>
Electron Diffraction (MicroED) Datasets for C16H21FN5OS - D-malate (Glacios TEM with a CETA-D)
<p>Electron diffraction datasets collected from a chiral pharmaceutical compound cocrystallized with D-malic acid.</p> <p> </p> <p>Microscope: Thermo Fisher Scientific Glacios Transmission Electron Microscope (SDC1G at NanoImaging Services)</p> <p>Camera: Ceta-D camera (bin 2x2, rolling shutter, noise reduction mode)</p> <p>Collection Software: Leginon (Cheng, et. al. 2021)*</p> <p>Collection Parameters: 200keV, -193C, 20um C2, gun lens 7.1, spot size 10, nano probe mode, parallel beam, calibrated camera length 1065.7mm (1100 in UI), oscillation per frame 0.89deg, 222ms exposure time, tilt speed 4 deg/s, rotation -60 to +60 (first ~8 degrees not recorded)</p> <p>Grid: Ted Pella 01840</p> <p>Sample: C<sub>16</sub>H<sub>21</sub>FN<sub>5</sub>OS • D-malate, (N‐(5‐{[(3R)‐3‐[(5‐fluoropyrimidin‐2‐yl)methyl]piperidin‐1‐yl]methyl}‐1,3‐thiazol‐2‐yl)acetamide • D-malate, 483.51 g/mol</p> <p>Structure: CCDC 2132512</p> <p> </p> <p>* Data have been converted to SMV format with the addition of an offset value to remove negative pixel values. This offset value can be found in the image headers, along with a suggested pedestal value.</p> <p> </p> <p>A data processing tutorial is available for processing data collected with this setup using DIALS: </p> <p><a href="https://dials.github.io/documentation/tutorials/3DED/Biotin.html">https://dials.github.io/documentation/tutorials/3DED/Biotin.html</a></p>
Indomethacin Polymorph δ Revealed to be Two Plastically Bendable Crystal Forms by 3D Electron Diffraction: Correcting a 47-Year-Old Misunderstanding
<p>Raw electron diffraction data of indomethacin polymorphs <span class="math-tex">\(δ\)</span> and <span class="math-tex">\(θ\)</span> obtained via solution and melt crystallization, respectively. Single crystals were grown using microdroplet melt crystallization and crushed to give microcrystals suitable for electron diffraction. Data were collected using a JEOL JEM-2100 LaB6 TEM operated at 200 kV and equipped with a Timepix hybrid pixel detector.</p> <p> </p>
Raw diffraction data for structure of SARS-CoV-2 main protease with ABT-957 (PDB: 7QT8)
<p>Raw diffraction data for SARS-CoV-2 main protease in complex with ABT-957 collected as part of an room-temperature crystallographic ligand screening experiments on beamline i24 at Diamond Light Source.</p>
X-ray diffraction (XRD) measurement of bulk and clay mineral composition at India National Gas Hydrate Program 01 (NGHP-01) Sites on the Indian continental margin (Krishna-Godavari Basin, Kerala-Konkan Basin, Mahanadi Basin, Andaman Sea)
<p>This dataset contains bulk and clay mineral relative abundances measured by X-ray diffraction (XRD) measured at 12 offshore sites drilled and cored during the Indian National Gas Hydrate Program 01 (NGHP-01) in 2006 by the JOIDES Resolution. Sediment samples from from the Kerala-Konkan Basin, Arabian Sea (Hole 01A), the Krishna-Godavari Basin, Bay of Bengal (Holes 03B, 05C, 07BD, 10BD, 14A, 15A, 16A, 20AB), the Andaman Sea (Hole 17A), and the Mahanadi Basin, Bay of Bengal (Holes 18A, 19A) were measured for bulk and clay XRD at the University of Missouri using a Scintag Pad V X-ray diffractometer.</p> <p>These sites are between 895 and 2663 m of water depth and were from drilled to depths between 172 and 675 m below seafloor. These data were published in:</p> <p><strong>Phillips, S.C., Johnson, J.E., Underwood, M.B., Guo, J., Giosan, L., and Rose, K., 2014. Long-timescale variation in bulk and clay mineral composition of Indian continental margin sediments in the Bay of Bengal, Andaman Sea, and Arabian Sea. <em>Marine and Petroleum Geology</em> 58A, 117-138, https://doi.org/10.1016/j.marpetgeo.2014.06.018 <a href="https://doi.org/10.1016/j.marpetgeo.2014.06.018">Link</a></strong></p> <p>Samples were collected at a resolution of approximately 1 per core. Four-component relative abundances (total clay, quartz, feldspar, calcite) of bulk sediment powders were calculated using a singular value decomposition (Fisher and Underwood, 1995). Clay fractions were prepared using the filter peel method and 0.45-mm membranes, and saturated with ethylene glycol (Moore and Reynolds, 1997). Clay mineral relative abundances (illite, smectite, kaolinite, chlorite) were calculated using the method of Biscaye (1965) for comparison with previously measured studies from the Indian Ocean. See Phillips et al. (2014) for additional information.</p> <p>References:</p> <p>Biscaye, P.E., 1965. Mineralogy and sedimentation of recent deep-sea clay in the Atlantic Ocean and adjacent seas and oceans. <em>Geological Society of America Bulletin</em>. 76, 803-832. https://doi.org/10.1130/0016-7606(1965)76[803:MASORD]2.0.CO;2</p> <p>Fisher, A.T., Underwood, M.B., 1995. Calibration of an X-ray diffraction method to determine relative mineral abundances in bulk powders using matrix singular value decomposition: a test from the Barbados accretionary complex. In: Shipley, T.H., Ogawa, Y., Blum, P. (Eds.), <em>Proceedings of the Ocean Drilling Program, Initial Reports</em>, vol. 156, pp. 29-37. doi:10.2973/odp.proc.ir.156.103.1995</p> <p>Moore, D.M., Reynolds, R.C., 1997. X-ray <em>Diffraction and the Identification and Analysis of Clay Minerals</em>, second ed. Oxford University Press, New York.</p> <p>Phillips, S.C., Johnson, J.E., Underwood, M.B., Guo, J., Giosan, L., and Rose, K., 2014. Long-timescale variation in bulk and clay mineral composition of Indian continental margin sediments in the Bay of Bengal, Andaman Sea, and Arabian Sea. <em>Marine and Petroleum Geology</em> 58A, 117-138, https://doi.org/10.1016/j.marpetgeo.2014.06.018</p>
Crystal structure PDB 8PPS, dimeric RbdA EAL, diffraction data and processing
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X-ray diffraction from PCMO on LSAT (011) June 2024 Mo Tube at SLS/MS
<p>X-ray diffraction from PCMO on LSAT (011) June 2024 Mo Tube at SLS/MS</p>
Raw diffraction images of SemiSWEET (phasing data by Se-SAD)
<p>Diffraction images of SeMet-labeled SemiSWEET from <em>Escherichia coli</em>. This phase information was used for PDB entries <a href="http://www.pdb.org/pdb/search/structidSearch.do?structureId=4X5M">4X5M</a> and <a href="http://www.pdb.org/pdb/search/structidSearch.do?structureId=4X5N">4X5N</a> (<a href="https://doi.org/10.1038/ncomms7112">Lee et al. 2015</a>). All data were collected from loop-harvested crystals on BL32XU, SPring-8 at wavelengths of 0.97920 Å (peak) or 0.98200 Å (low remote) using the MX225HS CCD detector.</p> <p>From SeMet-derivatised crystals, several helical (180-360°/crystal, 2 or 3°/frame) or non-helical datasets were collected using 15×10 or 15×1μm<sup>2</sup> beam. The crystals belonged to space group <em>P</em>2<sub>1</sub>2<sub>1</sub>2 with unit cell parameter a~54, b~101, c~59 Å.</p>
High-order diffraction for optical superfocusing
<p>Data and code for "High-order diffraction for optical superfocusing".</p>
Raw and processed single-crystal diffraction data of the compound [(Ph3PO)2H][AuI4]
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Raw and processed single-crystal diffraction data of the compound DPPM(AuBr)2
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