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666 results for “Diffraction”
Diffraction data for yeast 5-aminolaevulinic acid dehydratase complexed with 4,7-dioxosebacic acid.
<p>Diffraction images for the complex of yeast ALAD with 4,7-dioxosebacic acid which were collected at the ESRF (Grenoble) using an ADSC detector at beamline ID14-4. </p>
Diffraction images for yeast 5-aminolevulinic acid dehydratase complexed with mercury and lead ions.
<p>The diffraction images corresponding to the data used to refine the Hg- and Pb- complexes of yeast ALAD as described in this paper: ‘MAD analyses of yeast 5-aminolaevulinate dehydratase. Their use in structure determination and in defining the metal binding sites.’ P.T. Erskine, E.M.H. Duke, I.J. Tickle, N. Senior, M.J.Warren and J.B. Cooper. Acta Crystallogr. D. (2000), D56, 421-430. </p>
opXRD: Open Experimental Powder X-ray Diffraction Database
<p>In this publication, we provide a new open powder X-ray diffraction (opXRD) dataset that collects a broad range of patterns from experiments. Our opXRD dataset has been curated by collecting the accumulated powder data from multiple large research groups and institutions with high-throughput XRD facilities. It contains pXRD patterns from single and multiphase materials from a wide variety of materials classes. </p>
STEM serial electron diffraction data
<p>Serial electron diffraction (SerialED) data of Zeolite Y and ZSM-25 (electron-beam sensitive). The data were collected under STEM mode on a Thermo Fisher Scientific Themis microscope (300kV) using a gatan oneview camera. The cRED data of FAU type zeolite was collected using a JEOL 2100 LaB6 TEM using an ASI Timepix hybrid dector. </p>
Figs. 5–7 in Two New Species of Aglyptinus Cockerell with Unusual Sexually Dimorphic Antennae and Diffraction Gratings (Coleoptera: Leiodidae)
Figs. 5–7. Median lobe of male genitalia. 5) Aglyptinus phymaphorus; 6) A. tumerus; 7) Aglyptinus sp.
Figs. 2–4 in Two New Species of Aglyptinus Cockerell with Unusual Sexually Dimorphic Antennae and Diffraction Gratings (Coleoptera: Leiodidae)
Figs. 2–4. Antennae of males. 2) Aglyptinus tumerus; 3) A. phymaphorus; 4) associated unmodified male, Aglyptinus sp.
Figs. 10, 11 in Two New Species of Aglyptinus Cockerell with Unusual Sexually Dimorphic Antennae and Diffraction Gratings (Coleoptera: Leiodidae)
Figs. 10, 11. Diffracting microsculpture of male A. tumerus (54503). 10) Dorsal view; 11) lateral-oblique view.
X-Ray diffraction images from a crystal of GmhA with inhibitor mut148591 - PDB 8V2T
<p>B. pseudomallei GmhA with bound inhibitor (mut148591)</p><p>Crystal form xMJ1156</p><p>FL, WT protein with N-terminal Hexahistidine tag. </p><p>Collected at 1.1 Å</p><p>Rotation about omega. 360 frames at a width of 0.5°/frame = 180° total.</p><p>Raw data integrated and scaled in autoPROC. </p>
Ptychographic Diffraction Images
<p>X-ray ptychographic data obtained from a tungsten test pattern etched with random features. Included are raw coherent diffraction images at 963 scan points, corresponding beam positions, and the reconstructed complex object and probe images.</p>
Data to reproduce the results presented in de Lange et al. 2023. Water Resources Research, "The Impact Of Flocculation on In Situ and Ex Situ Particle Size Measurements by Laser Diffraction"
<p>This repository consists data to reproduce results as presented in: "The Impact Of Flocculation on In Situ and Ex Situ Particle Size Measurements by Laser Diffraction", Water Resources Research. Kindly refer to the readme.text file to navigate through the dataset.</p>
X-Ray diffraction images from a crystal of GmhA with inhibitor mut148233 - PDB 8V4J
<p>B. pseudomallei GmhA with bound inhibitor (mut148233)</p><p>Crystal form xMJ1159</p><p>FL, WT protein with N-terminal Hexahistidine tag. </p><p>Collected at 1.075 Å</p><p>Rotation about omega. 600 frames at a width of 0.3°/frame = 180° total.</p><p>Raw data integrated and scaled in autoPROC. </p>
Experimental and theoretical analysis of ultrafast electron diffraction (UED) data for acetylacetone
<p>Here, in two archives with data for ultrafast electron diffraction (UED) study of the acetylacetone.</p><ol><li><a href="https://zenodo.org/api/records/10206479/draft/files/AcAc_UED_theoretical.zip/content">AcAc_UED_theoretical.zip</a> contains the results of theoretical simulations.</li><li><a href="https://zenodo.org/api/records/10206479/draft/files/AcAc_UED_experimental.zip/content">AcAc_UED_experimental.zip</a> contains raw and processed experimental data and scripts for data processing.</li></ol><p>Within each of the ZIP archives, the README files provide information on the actual data content within. </p>
IODP Expedition 383 X-ray diffraction (XRD)
X-ray diffraction (XRD) is used to identify minerals and their proportions in sediment or hard rock sample powders on a Bruker AXS D4 Endeavor X-ray diffractometer. Results are returned as diffractograms in a viewable format (either PDF or PNG).
Massive Compression for High Data Rate Macromolecular Crystallography (HDRMX): Impact on Diffraction Data and Subsequent Structural Analysis: Subset with data from 2 deposited PDBs.
<p>Diffraction data from a lysozyme crystal. Data collected at 7.5 keV at the AMX beamline, NSLS-II. 360 degrees were collected, with 0.2 deg per frame. This data set contains 2 folders; 1 from uncompressed data and 1 from data compressed using lossy compression as follow: frames were summed (2x), pixels were binned (2x) and Hcompress with level 24 was applied to uncompressed data. </p>
Tutorial data for NordTEMhub/ARTEMI Workshop, Three-Dimensional Electron Diffraction
<p>The data is used for NordTEMhub/ARTEMI Workshop, Three-Dimensional Electron Diffraction, 15-17 April 2024, Stockholm, Sweden.</p> <p><strong>A. Data information</strong></p> <p>There are<strong> two </strong>zip files<strong>:</strong></p> <p><em><strong>[1] Tutorial_data.zip</strong></em></p> <p>1) Part1_3_data_processing_1dataset:</p> <p> This folder includes 1 CAU-36 dataset for <strong>Part 1-3</strong> of the tutorial.</p> <p>2) Part4_batch_data_processing_8datasets:</p> <p> This folder contains 8 CAU-36 datasets for <strong>Part 4</strong> of the tutorial.</p> <p>3) Part5_bonus_Lysozyme_protein_47datasets: </p> <p> 47 lysozyme datasets. The data will not be included in this tutorial.</p> <p><em><strong>[2] CAU-36only.zip</strong></em></p> <p>Only data for CAU-36</p> <p>1) Part1_3_data_processing_1dataset:</p> <p> This folder includes 1 CAU-36 dataset for <strong>Part 1-3</strong> of the tutorial.</p> <p>2) Part4_batch_data_processing_8datasets:</p> <p> This folder contains 8 CAU-36 datasets for <strong>Part 4</strong> of the tutorial.</p> <p><span>*If you have no interest in protein data, you can only download <strong>CAU-36only.zip</strong>.</span></p> <p> </p> <p><strong>B. Data collection </strong></p> <p>The cRED data of CAU-36 was collected with an ASI Timepix hybrid detector installed on a JEOL JEM-2100 (200 kV) microscope equipped with a LaB6 filament.</p> <p> </p> <table> <tbody> <tr> <td> <p>Sample</p> </td> <td> <p>CAU-36, MOF</p> </td> </tr> <tr> <td> <p>Related Publications</p> </td> <td> <p><em>Chem.: Eur. J.</em>, <strong>24</strong>, 2018</p> </td> </tr> <tr> <td> <p>TEM</p> </td> <td> <p>JEOL JEM-2100LaB6, 200 kV</p> </td> </tr> <tr> <td> <p>Camera</p> </td> <td> <p>ASI TimePix</p> </td> </tr> </tbody> </table> <p> </p> <p>The MicroED data of lysozyme was collected with an CetaD detector installed on a Titan krios Titan Krios G3i equipped with an autoloader. The data collection software was EPU-D.</p> <p> </p> <p><strong>B. Required data processing software </strong></p> <p><em>Information about RED:</em></p> <p>Wan. W. et. al. “Three-dimensional rotation electron diffraction: software RED for automated data collection and data processing”, <em>Journal of Applied Crystallography</em>, <strong>2013</strong></p> <p>Zhang. D. et. al. “Collecting 3D electron diffraction data by the rotation method<em>”, Zeitschrift für Kristallographie</em>, <strong>2010</strong></p> <p>Website: <a href="https://www.mmk.su.se/zou/electron-crystallography-software/rotation-electron-diffraction-red">https://www.mmk.su.se/zou/electron-crystallography-software/rotation-electron-diffraction-red</a></p> <p><em>Information about XDS:</em></p> <p>Kabsch. W. “XDS”, <em>ACTA CRYSTALLOGRAPHICA SECTION D</em>, 2010</p> <p>XDS Wiki: <a href="https://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Main_Page">https://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Main_Page</a></p> <p><em>AutoXDSGUI:</em></p> <p><em>A homemade batch data processing software. Will be available in Zenodo or GitHub soon!</em></p> <p> </p> <p><strong>C. Structure determination software</strong></p> <p><em>Information about Shelx (including Shelxs, Shelxt and Shelxl) for CAU-36:</em></p> <p><a href="http://shelx.uni-ac.gwdg.de/SHELX/">http://shelx.uni-ac.gwdg.de/SHELX/</a></p> <p><em>Information about Phenix for protein:</em></p> <p><a href="http://shelx.uni-ac.gwdg.de/SHELX/">https://phenix-online.org/</a></p> <p><em>Information about Coot for protein:</em></p> <p>https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/</p> <p> </p> <p> </p>
Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development: Raw Diffraction Images (38 week soak). Zenodo
<p>The synchrotron raw diffraction images obtained at 38 weeks and wavelength 0.976 Å, illustrates the covalent coordination of the rhenium(I) tricarbonyl fragment to the His and Asp amino acid residues as well as movement along the solvent channels as described in the publication titled "Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development", written by Jacobs, Helliwell & Brink,<em> IUCrJ</em>, 2024, https://doi.org/10.1107/S2052252524002598.</p> <p>The raw diffraction images for the DLS data sets are made available at the Zenodo research data archive, as specified in the publication.</p>
BIR-MicroED: selected area electron diffraction datasets from static microcrystals (biotin, Cu(II)-serine, Zn(II)-methionine) at 300 keV
<p>This deposition contains a series zip files each containing electron diffraction datasets in .tvips file format. Each folder collects data acquired from crystals of a particular compound under the same conditions (electron energy, temperature). Zip files are named according to the format: <em>"CompoundName</em>_<em>AcceleratingVoltage</em>_<em>Temperature</em>.zip"</p> <p>Diffraction datasets within each folder are named according to the format: <em>CompoundName</em>_static_diffraction_<em>AcceleratingVoltage</em>_<em>Temperature</em>_series#.tvips</p>
Dataset for: Improving parent-austenite twinned grain reconstruction using electron backscatter diffraction in low carbon austenite
<p><strong>Improving parent-austenite twinned grain reconstruction using electron backscatter diffraction in low carbon austenite</strong></p> <p><strong> </strong>Ruth M. Birch<sup>1</sup>*, T. Ben Britton<sup>1</sup>, W. J. Poole<sup>1</sup></p> <p>1. Department of Materials Engineering, University of British Columbia, Frank Forward Building, 309-6350 Stores Road, Vancouver, BC, Canada V6T 1Z4</p> <p>*corresponding author: ruth.birch@ubc.ca</p> <p>---</p> <p><strong>Abstract: <br></strong></p> <p>Thermomechanical controlled processing (TMCP) is widely used to optimize the final properties of high strength low alloy (HSLA) steels, via microstructure engineering. The room temperature microstructures are influenced by the high temperature austenite phase, and the austenite microstructure <span>is commonly</span><span>can be</span> accessed by reconstruction using electron backscatter diffraction (EBSD) data of the final microstructure. A challenge for reconstruction of the <span>PAG </span><span>parent austenite grain (PAG) </span>microstructure and subsequent austenite grain size measurement is the presence of austenite-phase annealing twins, and we address<span> this</span> challenge with a new <span>‘</span>re-sort<span>’</span> algorithm. Our algorithm has been validated using the retained austenite regions (which were recovered via advanced pattern matching of EBSD patterns). We demonstrate that the re-sort algorithm improves the PAG reconstruction significantly, especially for the grain boundary network and correlation with other methods of grain size assessment and development of TMCP steels.</p> <p>---</p> <p><strong>Dataset includes:</strong></p> <ul> <li>Higher quality figures</li> <li>EBSD dataset with/without pattern matching:<br> <ul> <li>1mm map Specimen 1 Site 1 Map Data 1-Subset 1.h5oina</li> <li>1mm map Specimen 1 Site 1 Map Data 1-Subset 1-PatternMatching.h5oina</li> </ul> </li> <li>Code bundle</li> </ul>
Raw Diffraction Data for CCDC 2117653
<p>Raw diffraction data for CCDC 2117653</p>
Iterative cell optimization in refinement of small molecule electron diffraction data.
<p>Electron diffraction data for the MOF Vie-1 and for Oseltamivir. Associated with the manuscript "Iterative cell optimization in refinement of small molecule electron diffraction data." in submission process.</p>
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International Brain Laboratory public data
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OpenNeuro
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