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226 results for “x-ray diffraction”
X-ray Diffraction Data for PDB ID 8VWR. Steroid Hydratase from Comamonas testosteroni
<p>X-ray diffraction data used for the structrual determination of steroid hydratase from Comamonas testosteroni, deposited in the PDB with the ID 8VWR.</p>
Single Crystal X-ray diffraction data for Mycobacterium tuberculosis BioA
<p>Single crystal X-ray diffraction data for MtBioA related to PDBID: xxxx</p> <p>Data collected at Diamond Light Source, UK</p> <p>Beamline I03</p>
Single Crystal X-ray Diffraction Data for PLP internal aldimine form of Sphingopyxis sp. MTA144 FumI protein
<p>Single Crystal X-ray Diffraction Data for PLP internal aldimine form of Sphingopyxis sp. MTA144 FumI protein collected at Diamond Light Source, Beamline I03 2018-07-21</p>
Residual stress in steel benchmark determined by synchrotron X-ray and neutron diffraction
<p>The data presented is the residual stress, determined by synchrotron X-ray diffraction (SXRD) at DESY operated by Hereo (P07 and P61A) and neutron diffraction (ND) at ILL(SALSA). The data is for two benchmark samples having the same geometry (U shape) that can be measured by diffraction techniques and adapted to other material systems to validate RS measurements. One of them was elastically loaded while the other had stresses generated by plastic deformation, while having the same geometry. </p> <p>The U-flexure sample flexure-compression(FC), flexure-tension(FT_ and flexure-neutral(FN) were electrical discharge machine from a rolled plate. The U-bend(B) sample was obtained by three-point bending a cuboidal blank. The thicknes of the machine part is close to 10 mm and runs parallel to the z-direction. The measurement line runs from the centre of the top surface near the bend (defined at the origin) down into the bend (positive z-direction). The FN samples acted as stress-free reference for the U-flexures and a pin extracted from the bend was used for the U-bend. For the U-flexures, a finite element analysis (FEA) model was developed to account for the slight variations in loading conditions observed in the samples used for ND and SXRD. The results of the FEA model is also presented for comparison.</p> <p>The gauge volume sizes and shapes were dependent on the technique and research facility. The gauge volumes were: a) P07 – 0.2 x 0.2 x ~2.0 mm<sup>3 </sup>(b) P61A- 0.15 x 0.15 x ~3.4 µm<sup>3 </sup>(c) SALSA- 0.6 x 0.6 x 2 mm<sup>3</sup>. </p>
RODIN X-ray Diffraction Data 2334961
<p>This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a> </p> <p>RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license. </p> <p>The zip file contains X-ray diffraction images for 1-phenyl-3,3-bis(phenylsulfanyl)prop-2-en-1-one collected for a crystal exhibiting non-merohedral twinning. A final structure solution for this data can be found in the CSD. This structure is published in the CSD as a CSD Communication and data shared with permission of the authors: Roly J. Armstrong, Aaron D. G. Campbell, Paul G. Waddell, CSD Communication, 2024</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Repository of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p>Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td> <p>rja230015_2</p> </td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td> <p>2334961</p> </td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>GOLSOT</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td>Sample was collected at atmospheric pressure</td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>1-phenyl-3,3-bis(phenylsulfanyl)prop-2-en-1-one</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td> <p>C21 H16 O S2</p> </td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td> <p>0.20</p> </td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td> <p>0.11</p> </td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td> <p>0.04</p> </td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td> <p>yellow</p> </td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td> <p>block</p> </td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p>Re-crystallisation from solvent: Chloroform</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./rja230015_2.par</p> <p>./rja230015_2.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360262
<p>This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found <span>on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license. </p> <p>The zip file contains X-ray diffraction images of Coumarin. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240007</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360262</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>COUMAR23</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td> <p>Rigaku</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Coumarin</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C9 H6 O2</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.18</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.05</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.03</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Diethyl Ether</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240007.par</p> <p>./pgw240007.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table> <p> </p>
X-ray diffraction data on the crystal structures of Tris-bound β-glucosidase from Thermoanaerobacterium saccharolyticum
<p>X-ray diffraction data of Tris-bound β-glucosidase from Thermoanaerobacterium saccharolyticum</p> <p>Data type: raw data<br>Data format: cbf</p> <p>Data <br>1. TsaBgl-Tris Data I <br>2. TsaBgl-Tris Data II<br>3. TsaBgl-Tris Data III </p>
High-pressure x-ray diffraction data for claudetite II
<p>High-pressure x-ray diffraction data for claudetite II collected at the European Synchrotron Radiation Facility.</p>
High-pressure x-ray diffraction data for arsenolite and its inclusion compound with helium
<p>X-ray diffraction data for arsenolite and its inclusion compound collected at the European Synchrotron Radiation Facility.</p>
X-ray diffraction data for urotropine under high pressure - part 3 - data from ID27 beamline
<p>X-ray diffraction data for urotropine collected at the ID27 beamline of the European Synchrotron Radiation Facility under high pressure.</p>
X-ray diffraction data for urotropine under high pressure - part 1 - data from ID15B beamline - He pressure transmitting medium and calibration
<p>X-ray diffraction data for urotropine collected at the ID15B beamline of the European Synchrotron Radiation Facility under high pressure. Calibration data and data collected at He used as pressure transmitting medium.</p>
High-pressure X-ray diffraction data for arsenolite at neon used as pressure transmitting medium
<p>High-pressure x-ray diffraction data for arsenolite at the European Synchrotron Radiation Facility using neon as pressure transmitting medium.</p>
X-ray diffraction data for urotropine under high pressure - part 2 - data from ID15B beamline - Ne pressure transmitting medium
<p>X-ray diffraction data for urotropine collected at the ID15B beamline of the European Synchrotron Radiation Facility under high pressure using Ne used as pressure transmitting medium.</p>
High-pressure X-ray diffraction data for arsenolite helium inclusion compound
<p>High-pressure x-ray diffraction data for arsenolite inclusion compound with helium collected at the European Synchrotron Radiation Facility.</p>
FhuF, a ferric-siderophore reductase from E. coli K-12 - X-ray diffraction raw data set
<p>This diffraction data set was collected at 100 K to 1.9 Å resolution at ALBA Synchrotron Beamline XALOC on December 5, 2021.</p>
Evidence for phonon hardening in laser excited gold using x-ray diffraction at a hard x-ray free electron laser
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Single crystal X-ray diffraction data of Th-TCPE and Ce-TCPE
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X-ray diffraction data, crystallographic information file, infrared spectra, and LA-ICP-MS depthprofiles of davemaoite
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Electron microscopy, energy-dispersive X-ray spectroscopy, & X-ray diffraction data from: Duck-billed dinosaur fleshy midline and hooves reveal terrestrial clay-template “mummification”
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Data from: Visualizing mineralization processes and fossil anatomy using synchronous synchrotron X-ray fluorescence and X-ray diffraction mapping
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
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International Brain Laboratory public data
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OpenNeuro
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