Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
666
datasets available to search
ShareScore release 0.9.0
Dataset results
666 results for “Diffraction”
In-situ grazing-incidence X-ray diffraction data of the crystallization process of organic-inorganic methylammonium lead bromide perovskite (MAPbBr3) via employing an isopropanol antisolvent. Raw Data
<p>The dataset contains 400 diffraction images from a 40 second in-situ grazing-incidence wide-angle X-ray scattering measurement of the crystallization process of organic-inorganic methylammonium lead bromide perovskite (MAPbBr3) on a glass substrate. The crystallization is initiated via employing an isopropanol antisolvent during the spin-coating of the perovskite precursor solution. 40 µL of MAPbBr3 solution (4:1 DMF/DMSO solvent mixture) was applied on plasma-cleaned glass substrate in a chamber with kapton windows. The two-phase spin-coating regime included 10 seconds at 1000 rpm followed by 30 seconds at 2000 rpm, 200 µL of antisolvent was dispensed at t = 30 s.</p> <p> </p> <p> </p> <p>The data was acquired at the P08 Beamline at PETRA III (DESY Hamburg). Acquisition parameters:</p> <p> </p> <ul> <li> <p>X-ray wavelength: 0.6888 nm</p> </li> <li> <p>Sample detector distance: 809 mm</p> </li> <li> <p>Incidence angle: 0.5 deg.</p> </li> <li> <p>Detector model: XRD 1621 CN3 EHS</p> </li> <li> <p>Acquisition rate : 10 frames per second (10 Hz)</p> </li> <li> <p>Direct beam position (pixels): 545, 222</p> </li> </ul>
Synchrotron diffraction images for the 2.9 Å crystal structure of L-Selenomethionine labeled human GDAP1
<p>Dataset collected at DLS, I04 beamline 16.5.2019. L-SeMet substituted crystals collected with SAD-method.</p> <ul> <li>Flux: 1.32e+11</li> <li>Ω Start: 0.0°</li> <li>Ω Osc: 0.10°</li> <li>Ω Overlap: 0°</li> <li>No. Images: 3600</li> <li>Resolution: 2.90Å</li> <li>Wavelength: 0.9790Å</li> <li>Exposure: 0.040s</li> <li>Transmission: 100.00%</li> <li>Beam size: 63x50μm</li> <li>Type: SAD</li> <li>Comment: X,Y,Z (-561,302,301), Aperture: Large</li> </ul> <p> </p>
Diffraction images used to solve the structures published in the article "Structure of human endo-α-1,2-mannosidase (MANEA), an antiviral host-glycosylation target"
<p>Raw diffraction images used for generating the structures published in the article "Structure of human endo-α-1,2-mannosidase (MANEA), an antiviral host-glycosylation target" (available <a href="https://doi.org/10.1073/pnas.2013620117">here</a>). Full single-crystal datasets, including images that were not used in the final analyses, are published. The software used for the processing of each dataset is listed in their respective PDB entries. Datasets 6ZJ1 and 6ZJ5 were cut anisotropically using STARANISO, other datasets were processed isotropically.</p> <p> </p> <p>If you find this useful, please contact me at <a href="mailto:lukasz.sobala@hirszfeld.pl">lukasz.sobala@hirszfeld.pl</a>, I am just interested in how these data are used!</p>
Diffraction images used to solve the structures published in the article "An Epoxide Intermediate in Glycosidase Catalysis"
<p>Raw diffraction images used for generating the structures published in the article "An Epoxide Intermediate in Glycosidase Catalysis" (available <a href="https://doi.org/10.1021/acscentsci.0c00111">here</a>). Full single-crystal datasets, including images that were not used in the final analyses, are published. The software used for the processing of each dataset is listed in their respective PDB entries.</p> <p> </p> <p>If you find this useful, please contact me at <a href="mailto:lukasz.sobala@hirszfeld.pl">lukasz.sobala@hirszfeld.pl</a>, I am just interested in how these data are used!</p>
Diffraction images used to solve the structures published in the article "Exploration of Strategies for Mechanism-Based Inhibitor Design for Family GH99 endo-alpha-1,2-Mannanases."
<p>Raw diffraction images used for generating the structures published in the article "Exploration of Strategies for Mechanism-Based Inhibitor Design for Family GH99 endo-a-1,2-Mannanases" (available <a href="https://doi.org/10.1002/chem.201800435">here</a>). Full single-crystal datasets are published. The software used for the processing of each dataset is listed in their respective PDB entries.</p> <p> </p> <p>If you find this useful, please contact me at <a href="mailto:lukasz.sobala@hirszfeld.pl">lukasz.sobala@hirszfeld.pl</a>, I am just interested in how these data are used!</p>
Diffraction images used to solve the structures published in the article "Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-α-1,2-Mannanase"
<p>Raw diffraction images used for generating the structures published in the article "Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-α-1,2-Mannanase" (available <a href="https://doi.org/10.1021/jacs.6b10075">here</a>). Full single-crystal datasets are published. The software used for the processing of each dataset is listed in their respective PDB entries.</p> <p> </p> <p>If you find this useful, please contact me at <a href="mailto:lukasz.sobala@hirszfeld.pl">lukasz.sobala@hirszfeld.pl</a>, I am just interested in how these data are used!</p>
Diffraction images used to solve the structures published in the article "A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites"
<p>Raw diffraction images used for generating the structures published in the article A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites" (available <a href="https://doi.org/10.1016/j.chom.2019.08.009">here</a>). The software used for the processing of each dataset is listed in their respective PDB entries.</p> <p> </p> <p>If you find this useful, please contact me at <a href="mailto:lukasz.sobala@hirszfeld.pl">lukasz.sobala@hirszfeld.pl</a>, I am just interested in how these data are used!</p>
Diffraction images used to solve the structures published in the article "From 1,4-Disaccharide to 1,3-Glycosyl Carbasugar: Synthesis of a Bespoke Inhibitor of Family GH99 Endo-α-mannosidase"
<p>Raw diffraction images used for generating the structures published in the article "From 1,4-Disaccharide to 1,3-Glycosyl Carbasugar: Synthesis of a Bespoke Inhibitor of Family GH99 Endo-α-mannosidase" (available <a href="https://doi.org/10.1021/acs.orglett.8b03260">here</a>). Full single-crystal datasets, including images that were not used in the final analyses, are published. The software used for the processing of each dataset is listed in their respective PDB entries. An additional 720 degree dataset is provided, which has been collected from the same crystal as PDB 6HMH. This dataset has not been used to solve the structure presented in the paper. It works very well as an example of sulfur SAD phasing.</p> <p> </p> <p>If you find this useful, please contact me at <a href="mailto:lukasz.sobala@hirszfeld.pl">lukasz.sobala@hirszfeld.pl</a>, I am just interested in how these data are used!</p>
Diffraction images of crystals of the first and second spectrin repeats (mutant C420A/C435A) of human plectin (PDB code 2ODV): 2-wavelength SeMet MAD dataset
<p>Diffraction images of SeMet labeled crystals of a fragment of human plectin that includes the first and second spectrin repeats (SR1-SR2) of the plakin domain. The two Cys in the wild type sequence were replaced by Ala.</p> <p>This Se-Met MAD dataset was used for the <em>de novo</em> phasing of the pdb entry 2ODV (http://www.rcsb.org/pdb/explore/explore.do?structureId=2ODV).</p> <p> </p> <p>Data was collected at the BM14 beamline of the European Synchrotron Radiation Facility (ESRF, Grenoble, France) using a Mar CCD detector. Data from the same crystal were collected at two wavelengths :</p> <ul> <li>Remote wavelength (0.9185 Å): 180 images (1 degree oscillation per image).</li> <li>Peak wavelength ( 0.9785 Å): 360 images (1 degree oscillation per image).</li> </ul>
X-ray diffraction laboratory investigation for the Eptachori, Pentalofos and Tsotyli formations in West Macedonia
<p>The data comprises work under the Project Pilot Strategy GA No. 101022664, funded by the European Union. </p> <p>The work relates to rock samples collected in 2022 in West Macedonia, Greece. For full details, please refer to the following:</p> <ol> <li>Tsotyli formation: <a href="https://app.geosamples.org/sample/igsn/IE5770001">https://app.geosamples.org/sample/igsn/IE5770001</a> - <strong>WGS84 Lat : 40.3075, </strong><strong>WGS84 Long : 21.3354</strong></li> <li>Pentalofos formation: <a href="https://app.geosamples.org/sample/igsn/IE5770002">https://app.geosamples.org/sample/igsn/IE5770002</a> - <strong>WGS84 Lat : 40.1332,</strong> <strong>WGS84 Long : 21.1997</strong></li> <li>Eptachori formation: <a href="https://app.geosamples.org/sample/igsn/IE5770003">https://app.geosamples.org/sample/igsn/IE5770003</a> - <strong>WGS84 Lat : 40.1332, </strong><strong>WGS84 Long : 21.1997</strong></li> </ol> <p>The focus of the work is related to CO2 storage in appropriate saline aquifers in West Macedonia. Here are listed the raw results from the X-ray diffraction laboratory investigation.</p> <p>XRD equipment: Bruker D8 Advance</p> <p>Configuration parameters for XRD analysis: </p> <table> <tbody> <tr> <td>Type</td> <td>Locked couple</td> </tr> <tr> <td>Start</td> <td>3.000 degrees</td> </tr> <tr> <td>End</td> <td>93.009 degrees</td> </tr> <tr> <td>Step</td> <td>0.019 degrees</td> </tr> <tr> <td>Step time</td> <td>96s </td> </tr> <tr> <td>Temp</td> <td>25 centigrade (room) </td> </tr> <tr> <td>Time started</td> <td>0s</td> </tr> <tr> <td>2-Theta</td> <td>3.000 degrees</td> </tr> <tr> <td>Theta</td> <td>1.500 degrees</td> </tr> </tbody> </table>
Alpha-Galactosaminidase family GH114 protein from Fusarium solani: X-ray diffraction images
<p>This submission includes h5-files with diffraction images recorded using the Dectris EIGER X 16M detector at the DIAMOND beamline I04. The model of the crystal structure and associated information can be found in the Protein Data Bank entry 9EP6. The model has P 31 2 1 symmetry and three molecules per asymmetric unit. This is a case of crystal pathology – partial disorder. There is electron density for the fourth molecule which could be modelled with occupancy 1/2 and would overlap with a symmetry-related molecule.</p>
In situ Bragg Coherent X-ray Diffraction Imaging of Corrosion in a Co-Fe alloy microcrystal
<p>Here we present the final crystal reconstructions and analysis scripts for the paper titled "<em>In situ</em> Bragg coherent X-ray diffraction imaging of corrosion in a Co–Fe alloy microcrystal" published in CrystEngComm, 24(7), 1334-1343, on 18/01/2021. </p> <p><a href="https://doi.org/10.1107/S1600577520016264">https://doi.org/10.1107/S1600577520016264</a></p>
Refinements for Bragg coherent X-ray diffraction imaging: Electron backscatter diffraction alignment and strain field computation
<p>Here we present the final crystal reconstructions and analysis scripts for the paper titled "Refinement for Bragg coherent X-ray diffraction imaging: Electron backscatter diffraction alignment and strain field computation" published in Journal of Applied Crystallography, 55, 2022. Please see the README file for more information.</p>
SH3-like domain from Penicillium virgatum muramidase: X-ray diffraction images
<p>This submission includes a zip archive of diffraction images recorded with the ADSC QUANTUM 315 CCD detector at the DIAMOND beamline I04 on 2017-06-27. The model of the crystal structure and associated information can be found in the Protein Data Bank entry 8B2G. This is a case of crystal twinning. The data are used in CCP4 Tutorials.</p>
Rapid structure determination of microcrystalline molecular compounds using electron diffraction (nanoArgovia Project A3EDPI)
<p>The are the data linked to the publication "Rapid structure determination of microcrystalline molecular compounds using electron diffraction", <a href="https://doi.org/10.1002/anie.201811318">10.1002/anie.201811318</a>. Electron Diffraction data collected with an EIGER X 1M detector (DECTRIS Ltd.).</p> <p>Each tar file contains the raw files in HDF5 format, together with the XDS.INP file used for data integration. Images of the respective crystals have '_img_' in their file names. The log files for recording the stage alpha angle are included with the same name and suffix .txt. See publication for details.</p> <p>NB: The meta-data in the HDF5 files have no meaning, please refer to the respective XDS.INP file for respective information.</p> <p>The crystallographic data (CIF-files) have been uploaded to the ICSD (High--throughput Structural Chemistry with Electron Diffraction) and CSD (https://www.ccdc.cam.ac.uk/) respectively:</p> <p>Paracetamol from Grippostad CCDC 1856579<br> electron structure of MBBF4 CCDC 1856580</p> <p>ZSM-5 x227 CSD 1856581</p> <p>ZSM-5 x331 CSD 1856582</p> <p>ZSM-5 x79 CSD 1856583<br> ZSM-5 x811 CSD 1856584</p> <p> </p>
Raw diffraction images of pyruvate phosphate dikinase (PPDK), PDB 5JVN
<p>Raw diffration images and processing input files/logs of pyruvate phosphate dikinase (PPDK) from the C<sub>3</sub> plant <em>Flaveria pringlei</em>. The data was used for PDB entry <a href="https://www.ebi.ac.uk/pdbe/entry/pdb/5jvn">5JVN</a> (<a href="https://www.doi.org/10.1038/srep45389">Minges et al. 2017</a>). Data was collected in two helical scans from the same crystal, each consisting of 3600 images (360°/scan, 0.1°/image). Data were cut according to accumulated radiation damage at 3445 and 3400 images respectively. All data was collected from loop-harvested crystals at beamline ID29 at the European Synchrotron Radiation Facility (ESRF, Grenoble, France) using a wavelength of 0.976252 Å and a Pilatus 6M (Dectris, Baden, Switzerland) detector.</p> <p>The crystal belonged to the spacegroup P622 with unit cell constants a, b ~ 250 Å, c ~ 84 Å, α, β, γ ~ 90°.</p> <p>.</p>
Data bundle for "Advancing characterisation with statistics from correlative electron diffraction and X-ray spectroscopy, in the scanning electron microscope"
<p>Prepared by Tom McAuliffe (t.mcauliffe17@imperial.ac.uk)</p> <p>This repository is a release of the raw data and analysis results for: 'Advancing characterisation with statistics from correlative <br> electron diffraction and X-ray spectroscopy, in the scanning electron microscope' <br> https://doi.org/10.1016/j.ultramic.2020.112944</p> <p>The raw data is given as 'RawData.h5' - this contains patterns, spectra, and metadata in the Bruker-exported format.</p> <p>Outputs of our analysis code (which will be made available via AstroEBSD) are contained in 'PCA_Outputs' subfolders. Exported plots and <br> .mat results files are contained within. These are organised by Figure number in the paper.</p> <p>The provided results are divided into two major sections:<br> (1) Variation in the variance tolerance limit (and corresponding numbers of retained components), and the weighting of the PCA in favour of EBSD or EDS information.<br> RCCs are validated by cross-correlation with the corresponding raw data point pattern and/or spectrum. <br> (2) Full outputs of PCA analysis having varied the weighting parameter. This contains IPF maps, quantified chemical maps, PC scores, and label maps. <br> </p>
Femtosecond electron diffraction data of black phosphorus
<p>Femtosecond electron diffraction data of black phosphorus measured at the Fritz Haber Institute in Berlin. The dataset contains an experiment at 100 K (measurement 1) and another experiment at room temperature (measurement 2).</p>
Synchrotron Diffraction During Stress Relaxation in CP Ti (grade 4)
<p>These data support the associated paper:</p> <p><strong>Cold Creep of Titanium: Analysis of stress relaxation using synchrotron diffraction and crystal plasticity simulations</strong><br> Yi Xiong, Phani Karamched, Chi-Toan Nguyen, David M Collins, Christopher M Magazzeni, Edmund Tarleton, Angus J Wilkinson<br> Acta Materialia (2020) vol. 199, 561-577<br> <a href="https://doi.org/10.1016/j.actamat.2020.08.010">https://doi.org/10.1016/j.actamat.2020.08.010</a></p> <p>The Authors' Accepted Manuscript version of the paper is available open access on arXiv:<br> <a href="https://arxiv.org/ftp/arxiv/papers/2003/2003.01682.pdf">https://arxiv.org/ftp/arxiv/papers/2003/2003.01682.pdf</a></p> <p> </p> <p>This dataset arises from an in situ stress relaxation experiment on commercially pure (grade 4) Ti undertaken at the Diamond Light Source, beamline ID12, as part of experiment EE17222. The sample was loaded to just beyond the yield point, and then held at constant strain for 5 minutes over which time the stress relaxed. The sample was then reloaded elastically and a further period of stress relaxation at fixed total strain undertaken. in total five periods of stress relaxation were imposed.</p> <p>Throughout the mechanical testing cycle powder diffraction patterns were recorded in the transmission geometry, at 1 second intervals using a 2d Pixium detector held 1097 mm from the sample. The beam energy was determined to be 79.79 keV. </p> <ul> <li>Diffraction Patterns are contained as 16 bit TIF files bundled into the Patterns_72995.zip file.</li> <li>Macroscopic mechanical test data are in the excel file MechTest_2995.xlsx.</li> <li>Small EBSD map in #.ctf format converted from Bruker #bcf file in CPg4.ctf file.</li> <li>Matlab + MTEX script to load and make simple plots from EBSD data file in CPg4Ti_EBSDmap.m file.</li> </ul> <p> </p> <p>Details of the MTEX orientation analysis package from Matlab can be found and freely downloaded at:<br> <a href="https://mtex-toolbox.github.io/">https://mtex-toolbox.github.io/</a></p> <p> </p> <p> </p>
Scanning electron diffraction tilt series data of an aluminium-steel interface region
<p>This dataset contains scanning electron diffraction (SED) data used in the publication entitled "<strong>Microstructural and mechanical characterisation of a second generation hybrid metal extrusion & bonding aluminium-steel butt joint</strong>". The data denoted “SED_HYB_...” were recorded from an aluminium-steel interface region that includes aluminium and steel grains, an interfacial Al-Fe-Si layer, and dispersoids and some oxide particles located within the aluminium region. The nanoscale interfacial intermetallic phase layer is polycrystalline, and to increase the probability of recording data from intermetallic phase crystals oriented close to zone axes, the data were recorded in a tilt series covering 30 degrees, in steps of 1 degree. The file names give the goniometer x-tilt values in degrees, e.g. " SED_HYB_TX-150.hdf5" denotes an x-tilt of -15.0 degrees. SED data recorded from an Au cross-grating specimen, named "SED_AuX.hdf5", and from a MoO3 specimen, named "SED_MoO3.hdf5", are also included for calibration purposes.</p>
ScienceDex guides
Understand access before you commit
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.