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.
121
datasets available to search
ShareScore release 0.9.0
Dataset results
121 results for “crystal structure”
Solution, Crystal and in-Silico Structures of the Organometallic Vitamin B12-Derivative Acetylcobalamin and of its Novel Rhodium-Analogue Acetylrhodibalamin
<p>Cartesian coordinates of all calculated structures discussed in the paper.</p>
Crystallographic datasets on crystal structures measured, determined, and resolved in multiplication
<p>There are data on:</p> <p>1.Catena-[(μ3-(DL)-mandelato)-silver(i)]<br> Bojidarka Ivanova, Michael Spiteller, CCDC 1918624: Experimental Crystal Structure Determination, DOI: 10.5517/ccdc.csd.cc22dh33<br> B.Ivanova, M.Spiteller, CCDC 771414: Experimental Crystal Structure Determination, 2011, DOI: 10.5517/cctwqbq<br> B.Ivanova, M.Spiteller, Polyhedron, 2011, 30, 241, DOI: 10.1016/j.poly.2010.10.008</p> <p><br> Sample 1; single crystal 1 (CCDC 1918624): BI37b<br> Sample 1; single crystal 2: (CCDC 2256450): BI38new<br> Sample 1; single crystal 3 (CCDC 771414): BI54a</p> <p>2. Diaqua-bis(cyclohexane-1,2-diamine)-zinc(ii) dinitrate<br> Bojidarka Ivanova, Michael Spiteller, Journal of Molecular Structure, 2021, 131488, DOI: 10.1016/j.molstruc.2021.131488<br> diaqua-bis(cyclohexane-1,2-diamine)-zinc(ii) dinitrate (CCDC 1576255)</p> <p>Sample 1; single crystal 1 (CCDC 1576255): 39a (BI39a.p4p)<br> Sample 1; single crystal 2: BI39.p4p</p> <p>3.Hexa-aqua-zinc(ii) bis(hydrogen 5-sulfosalicylate) monohydrate <br> M.Lamshoft, J.Storp, B.Ivanova, M.Spiteller, Polyhedron, 2011, 30, 2564, DOI: 10.1016/j.poly.2011.07.003<br> M.Lamshoft, J.Storp, B.Ivanova, M.Spiteller, CCDC 864677: Experimental Crystal Structure Determination, 2011, DOI: 10.5517/ccy0rth<br> Hexa-aqua-zinc(ii) bis(hydrogen 5-sulfosalicylate) monohydrate (CCDC 864677)</p> <p>Sample 1; single crystal 1 (CCDC 864677): 200-13a<br> Sample 1; single crystal 2: (CCDC 2256451): 200-8 (200-8.p4p)<br> Sample 1; single crystal 3: (CCDC 2256449): 200-15 </p> <p> </p> <p> </p>
Data for: Melt electrowriting enabled 3D liquid crystal elastomer structures for cross-scale actuators and temperature field sensors
Open the record for dataset details and reuse information.
Data for: Stereoregular radical polymers enable selective spin transfer - computational studies (Data S1 and S2) and crystal structure of M1
Open the record for dataset details and reuse information.
Data from: Compromise docking power evaluation of liganded crystal structures of Mpro SARS-CoV-2
Open the record for dataset details and reuse information.
Data from: Interplay of crystal structure and magnetic properties of the Eu5.08-xSrxAl3Sb6 solid solution
Open the record for dataset details and reuse information.
Crystal structure of the coild-coil oligomerisation domain of the transcription factor PHOSPHATE STARVATION RESPONSE 1 (PHR1) from Arabidopsis - native dataset form 3
<p>gzipped tar archive contains the raw diffraction images (Pilatus 2M-F detector, SLS beamline PXIII), the data processing directory (xds_nat1) and the scaled and converted structure factors (xdsconv_nat1).</p>
Crystal structure of the coild-coil oligomerisation domain of the transcription factor PHOSPHATE STARVATION RESPONSE 1 (PHR1) from Arabidopsis - native dataset form 2
<p>the gzipped tar archive contains the raw diffraction images (Swiss Light Source beamline PXIII, Pilatus 2M-F detector), the data processing directory (xds_nat1) and the scaled and converted structure factors (xdsconv_nat1)</p>
Crystal structure of the coild-coil oligomerisation domain of the transcription factor PHOSPHATE STARVATION RESPONSE 1 (PHR1) from Arabidopsis - native dataset form 1
<p>gz tar archive contains the diffraction images (Pilatus 2M-F detector, SLS beamline PXIII), the data processing files (xds_nat1) and the scaled and converted data in mtz format (xdsconv_nat1)</p>
Crystal structure of glucose isomerase from S. rubiginosus soaked with EDTA for 1 hour
<p>Data: Diffraction images of crystal structure of glucose isomerase from S. rubiginosus soaked with EDTA for 1 hour</p>
Effect of substitution of Al2O3 and B2O3 for SiO2 on the structural and thermodynamic properties of cover glass for liquid crystal display
By the substitution of Al2O3 and B2O3 for SiO2 of the glass network former, the structural and thermodynamic properties of aluminosilicate glass were investigated. Judged by Raman spectra, the bridging vibration Si-Ob increased with the Al2O3/SiO2 substitute. And the total non-bridging vibration Si-Onb decreased, indicating the enhancement of the structure compactness. While for B2O3/SiO2 substitute, the vibration at around 1010cm-1 and the bridging vibration Si-Ob in Q4 unit both decreased and the structure got loosened. Based on the study of the structure of glass, the thermodynamic properties such as viscosity, coefficient of the linear thermal expansion, high-temperature resistance, strain point, annealing point and softening point, as well as density and elastic modulus were investigated. With the enhancement of thermodynamic properties requirements, the difficulty in industrialized manufacturing was increased. In this paper, glass composition of sample 4 was suitable for floating process production.
Crystal Structures of SARS-CoV-2 main protease with screening fragments and COVID Moonshot compounds from the XChem facility at Diamond Light Source
<p>Bulk repositiory of structures of SARS-CoV-2 main protease in complex with fragment molecules from inital XChem screen and designed COVID Moonshot inhibtor compounds. Each structure has a PDB ID, coordinate file, structure factor file, ligand restraint (cif) and PANDDA event maps (as appropriate).</p><p>2023-10-26 - updated to include <strong>all </strong>initial fragment screening hits alongside follow up compounds</p>
In Vivo Near-Infrared Imaging Using Ternary Selenide Semiconductor Nanoparticles with an Uncommon Crystal Structure
<p>Dataset of </p> <table> <tbody> <tr> <td>https://zenodo.org/record/5793282#.YcCG4GjMJPY</td> </tr> </tbody> </table>
Crystal structure, PXRD, FTIR-ATR, thermal analysis, DFT and ESP data
<p>The zip file contains folder with selected PXRD, FTIR-ATR, thermal analysis, single crystal structure (CIF) data, as well as calculated ESP data, as well as data relevant for periodic DFT calculations.</p>
X-Ray diffraction images for the crystal structure of the motor domain of human kinesin family member 22
<p>This dataset underlies Protein Data Bank entry 3BFN. Diffraction images are accompanied by HKL-3000 data reduction scripts and output files.</p>
Crystal structure of the LRR ectodomain from the plant immune receptor kinase SOBIR1 from Arabidopsis thaliana - native dataset
<p>This dataset includes the raw X-ray diffraction images collected on 02.02.2018 at beam line PXIII of the Swiss Light Source (SLS) Villigen, Switzerland. The dataset includes a .bz2 archive of the XDS processing, the resulting XDS_ASCII.HKL contains the integrated intensities. The corresponding coordinates and crystallographic structure factors have been deposited with the Protein Data Bank (http://rcsb.org) with ID 6R1H.</p>
Crystal structure of the LRR ectodomain from the plant immune receptor kinase SOBIR1 from Arabidopsis thaliana - sulphur SAD datasets
<p>This dataset includes the raw X-ray diffraction images collected on 06.11.2017 at beam line PXIII of the Swiss Light Source (SLS) Villigen, Switzerland. The archive native_images.tar contains a native dataset to 1.75 Å resolution (λ=1.033201 Å, 1 360° wedge at 0.1° oscillation). The archive ssad_images.tar contains redundant sulphur single-wavelength anomalous dispersion (SAD) data (λ= 2.078524 Å, 3 360° wedges at 0.1° oscillation) to 3.12 Å resolution. The xds_nat_ssad.tar.bz2 includes a .bz2 archive of the XDS processing for native and sulphur SAD data. Data were scaled together in xscale, the resulting xscale.hkl and nat1.hkl contain the integrated intensities and crystallographic structure factors. The corresponding coordinates have been deposited with the Protein Data Bank (http://rcsb.org) with ID 6R1H.</p>
Synchrotron diffraction images for the 0.86-Å crystal structure of hydrogenated human myelin protein P2
<p>1000 X-ray diffraction images collected from a crystal of hydrogenated human myelin protein P2. Key processing files for the XDS package are included. The data were collected on the EMBL/DESY synchrotron beamline P13. </p>
Data for "Supervised machine learning methods for crystal structure prediction of the binary Cs-Te system"
<p>Crystal structures, high-throughput calculations and trained machine learning models presented in the paper "Supervised machine learning methods for crystal structure prediction of the binary Cs-Te system".</p> <ul> <li><em>crystal_datasets </em>contains the input/output data sets of crystal structures for high-throughput calculations and ML models.</li> <li><em>aiida_ht_calculations </em>contains the data regarding the high-throughput DFT calculations.</li> <li><em>ml_models</em> contains the trained ML models.</li> </ul> <p>Eeach zip-archive contains a jupyter-notebook examplifying how the data can be accessed and reused.</p>
The Relation Between Crystal Structure and the Occurrence of Quantum-Rotor Induced Polarization
<p>NMR raw data as TopSpin (Bruker Corporation) files and XRD data as Origin files for the article titled "The Relation Between Crystal Structure and the Occurrence of Quantum-Rotor Induced Polarization".</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.