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107 results for “X-ray diffraction data”
Single crystal X-ray diffraction data for PFC_05175 (1-99)
<p>Single crystal X-ray diffraction data for PFC_05175 (1-99) related to PDBID: 5N5E</p> <p>Data collected at Diamond Light Source, UK</p>
Beta-Lactamase X-ray diffraction data recorded at Diamond Light Source I04 as part of commissioning & development
<p>X-ray diffraction data from crystals of beta-lactamase recorded during commissioning. The data were recorded in two omega scans of 3600 images @ 0.1 degrees / frame with different kappa and phi settings on a mini kappa device, with a Dectris PILATUS2 6M detector, at a wavelength of 1.239850A (10keV) for remote-SAD on the native Zn site.</p> <p> </p> <p>Data uploaded for education and tutorial purposes as a good quality example set using multi-axis geometry. </p> <p> </p> <p>For convenience the data are compressed with gzip and combined into one tar file for each sweep.</p>
X-ray diffraction data for CNPase bound to nanobody 8C
<p>X-ray diffraction dataset for complex between mouse CNPase catalytic domain and anti-CNPase nanobody 8C</p>
X-ray diffraction data for the complex between CNPase and nanobody 7E
<p>X-ray diffraction dataset for the complex between mouse CNPase catalytic domain and nanobody 7E. </p>
X-ray diffraction data for the complex between CNPase and nanobody 10E
<p>X-ray diffraction dataset for the complex between mouse CNPase catalytic domain and anti-CNPase nanobody 10E</p>
X-ray diffraction data, crystallographic information file, infrared spectra, and LA-ICP-MS depthprofiles of davemaoite
<p>Calcium silicate perovskite, CaSiO3, is arguably the most geochemically important phase in the lower mantle, because it concentrates elements that are incompatible in the upper mantle, including the heat-generating elements thorium and uranium, which have half-lives longer than the geologic history of Earth. We report CaSiO3-perovskite as an approved mineral (IMA2020-12a) with the name davemaoite. The natural specimen of davemaoite proves the existence of compositional heterogeneity within the lower mantle. Our observations indicate that davemaoite also hosts potassium in addition to uranium and thorium in its structure. Hence, the regional and global abundances of davemaoite influence the heat budget of the deep mantle, where the mineral is thermodynamically stable.</p>
Supporting data for "Understanding the impact of precipitation kinetics on the electrochemical performance of lithium–sulfur batteries by operando X-ray diffraction"
<p>This is the dataset of electrochemical and operando X-ray diffraction measurements for our publication "Understanding the impact of precipitation kinetics on the electrochemical performance of lithium–sulfur batteries by operando X-ray diffraction". This archive contains the raw data and scripts written in R used in the analysis and presentation of the results in this manuscript.</p> <p>Abstract of the manuscript:</p> <p>The complex reaction mechanism of the lithium–sulfur battery system consists of repetitive dissolution and precipitation of the sulfur-containing species in the positive electrode. In particular, the precipitation of lithium sulfide (Li<sub>2</sub>S) during discharge has been considered a crucial factor for obtaining a high degree of active material utilization. Here, the influence of electrolyte amount, electrode thickness, applied current and electrolyte salt on the formation of Li<sub>2</sub>S is systematically investigated in a series of operando X-ray diffraction experiments. Through a combination of simultaneous diffraction and resistance measurements, the evolution of Li<sub>2</sub>S is directly correlated to the variation in internal resistance and transport properties inside the positive electrode. The correlation indicates that at different stages, the Li<sub>2</sub>S precipitation both facilitates and impedes the discharge process. This information on the kinetics of Li<sub>2</sub>S formation offers mechanistic explanations for the strong impact of different electrochemical cell parameters on the cell performance and thus, directions for holistic optimizations to achieve high sulfur utilization.</p> <p> </p>
X-ray powder diffraction data of a dried Pepto-Bismol suspension (bismuth subsalicylate) collected at ambient temperature
<p>PXRD data of dried Pepto-Bismol suspension loaded in a Kapton tube. Data collected under ambient conditions. Calibrated wavelength = 0.458092 Å.</p> <p>Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.</p>
Single crystal X-ray diffraction data of Th-TCPE and Ce-TCPE
<p><span>Two new </span><span>MOFs (Th/ Ce </span><span>-TCPE) based on 1,2,4,5-tetrakis(4-carboxyphenyl)ethylene (H4TCPE) were obtained using a straightforward reaction under moderate conditions. Th and Ce form</span><span>ed</span><span> the central units of this MOF in the mononuclear and in the unusual trinuclear cluster configurations, respectively. The resulting MOFs were analyzed by fluorescence spectroscopy to understand their luminescence. The obtained data revealed that benzene's electron cloud density and torsion angle on the ligand were affected by the acetic acid molecule and Th(IV), which caused Th-TCPE to irradiate stronger blue emission, but Ce-TCPE showed no fluorescence due to the self-quenching. Such unique luminescence property could be used for fluorescence or radiopharmaceutical sensing.</span></p>
ODP Site 1249, ODP Site 1252, and IODP Site U1325: X-ray fluoresence core scanning, laser diffraction grain size, CNS elemental/isotopic, environmental magnetism, and age model data
<p>We present data used as part of an integrative early diagenesis study (submitted September 2022 to Marine Geology) focused on identifying zones of magnetite dissolution and pyrite precipitation in which magnetic susceptibility records are altered in gas-hydrate bearing sediments on the Cascadia Margin using archived cores from the Ocean Drilling Program (ODP) and Integrated Ocean Drilling Program (IODP). We analyzed the upper 85 to 100 m below seafloor (mbsf) from ODP Sites 1249 and 1252, and IODP Site U1325. ODP 1249 is at the summit of Hydrate Ridge in an area of active methane seepage and massive gas hydrate accumulations and ODP 1252 is in a nearby slope basin with little occurrence of hydrate. IODP Site U1325 is on the northern Cascadia Margin in a slope basin, with turbidite-hosted gas hydrate. We also include XRF data from the upper sections of ODP Site 1251, IODP U1327, and U1328.</p> <p>We measured X-ray fluorescence using an Avaatech core scanner at the IODP Gulf Coast Repository at Texas A&M University. We measured total carbon, total organic carbon (TOC), total nitrogen, and total sulfur using a Perkin Elmer 2400 Series CHNS/O Analyzer at the university of New Hampshire (ODP Site 1249 and 1252 only). A subset was analyzed for δ<sup>13</sup>C-TOC using a Costech ECS 4010 elemental analyzer interfaced with a Thermo Finnegan Delta Plus XP continuous flow isotope ratio mass spectrometer at Washington State University. Grain size was measured with a Malvern Mastersizer 2000 laser diffraction particle size analyzer and Hydro 2000G dispersal unit at the University of New Hampshire. Mass frequency-dependent magnetic susceptibility was measured using a Bartington MS2 Magnetic Susceptibility Meter and Bartington MS2B dual frequency sensor (Site U1325 only). Isothermal remanent magnetization and thermal demagnetization curves were measured using a HSM2 SQUID-based Spinner Magnetometer with an ASC Scientific IM-10-30 Impulse Magnetizer and ASC Scientific TD-48SC magnetically-shielded oven (Site U1325 only). Radiocarbon was measured on mixed planktic foraminifers at the Radiocarbon was measured at National Ocean Sciences Accelerator Mass Spectrometry (NOSAMS) facility at Woods Hole Oceanographic Institution (ODP Site 1252 and IODP Site U1325).. Radiocarbon ages were calibrated to calendar ages using CALIB 8.2 and the Marine20 calibration curve. For ODP Site 1252 we used a reservoir correction of 230 ± 50 years (Yaquina Bay, Oregon, USA) and for IODP Site U1325 we used a reservoir correction of 202 ± 50 years (Amphitrite Point, British Columbia, Canada). δ<sup>18</sup>O was measured on benthic foraminifer <em>Uvigerina peregrina</em> tests using a Finnegan MAT 252 isotope ratio mass spectrometer with Kiel III device at the Oregon State University Stable Isotope Laboratory (ODP 1252) and a Finnegan MAT 253 isotope ratio mass spectrometer with Kiel IV device at the University of Michigan Stable Isotope Laboratory (ODP Site 1249 and IODP Site U1325).</p>
X-ray diffraction data of twinned gamma-form of o-nitroaniline
<p>The diffraction data are of the gamma-form of o-Nitroaniline, C<sub>6</sub>H<sub>6</sub>N<sub>2</sub>O<sub>3</sub>. This compound is known to be polymorphic; the alpha-form is probably amorphous, while the beta- and gamma-forms are crystalline. Difficulties with the unit-cell determination of the gamma-form were reported as a consequence of twinning. These newly recorded diffraction data are of a twinned crystal.</p> <p>The raw data and processing with EVAL are described in details in IUCrData as a Raw Data Letter [Lutz & Kroon-Batenburg, IUCrData (2022].</p> <p>The data were recorded on a Bruker ApexII diffractometer and stored as .sfrm files. They were also converted with Bruker imagesum.py script as part of the APEXII software to full .cbf files.</p>
Scanning x-ray diffraction data on cardiac tissue
<p>Dataset used in conjunction with the article "Scanning X-ray Diffraction on Cardiac Tissue: Automatized Data Analysis and Processing" published in Journal of Synchrotron Radiation (2017). </p> <p>An example script to analyze the data is available within the toolbox described in the above mentioned article. The toolbox is available on https://irpgoe.github.io/nanodiffraction/.</p> <p> </p> <p> </p>
X-Ray Diffraction Data Cubic Insulin and Thaumatin SSX for RIP phasing
<p>Diffraction images collected on dectris Pilatus. Format of images in *.cbf.</p> <p>Images collected with Mesh and Collect strategy at ESRF.</p> <p>Thaumatin : contain 6 sets of exposure reflecting 6 increasing Dose (from 1 to 6)</p> <p>Cubic Insulin : contain 3 sets of sub-data sets : Before_1 and Before_2 (means before UV irradiation). and After : (after UV irradiation).</p> <p>For full information refer to material and method in : (<em>submit, will be update</em>)</p>
0.48 Angstrom 3,5-dinitrobenzoic acid (3,5-DNBA) C2/c polymorph single crystal X-ray diffraction data set recorded at Diamond Light Source I19-1
<p>Data set from 3,5-dinitrobenzoic acid (3,5-DNBA) C2/c polymorph recorded during in house research (DLS proposal: NR18193). Each run is saved as a single compressed tar file for convenience, runs 1, 2, 3 correspond to 3 x 170 degree omega scans at phi 0, 120, 240 degrees with 2-theta of 30 degrees, run 4 phi scan at 2-theta 0, runs 5-8 omega scans at 2-theta 55 degrees, giving data to 0.48A.</p> <p> </p> <p>Now including scale factor graph & report from processing</p>
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>
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>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.