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”
Racemic crystal structures of A-DNA duplexes
<p>X-ray diffraction data collected for d/l-d(CCCGGG) crystals at IECB, using a microfocus rotating anode Rigaku FRX diffractometer, with Cu Kα radiation and a hybrid pixel detector (Dectris Pilatus 200K).</p> <p>PDB ID: 6GN3</p> <p>PDB Title: Racemic crystal structure of A-DNA duplex formed from d(CCCGGG) in space group P21/n</p> <p>PDB DOI: http://doi.org/10.2210/pdb6GN3/pdb</p>
Crystal structure of a 1:1 cocrystal of OPC-167832 with 2,5-dihydroxybenzoic acid using microcrystal electron diffraction
<p>The title cocrystal, OPC-167832 (5-(((3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl)methoxy)-8-fluoro-3,4-dihydroquinolin-2(1H)-one); C<sub>21</sub>H<sub>20</sub>ClF<sub>3</sub>N<sub>2</sub>O<sub>4</sub>) and 2,5-dihydroxybenzoic acid (2,5DHBA; C<sub>7</sub>H<sub>6</sub>O<sub>4</sub>) were successfully cocrystallized and the crystal structure was solved via microcrystal electron diffraction.</p>
Effect of low-temperature compression on crystal structure and superconductivity in strontium metal
<p>The superconducting and structural properties of elemental strontium metal were studies as a function of pressure to 60 GPa, while maintaining cryogenic conditions during the pressure application.</p> <p>This data set includes raw and analyzed electrical resistivity and xray diffraction data.</p>
Crystal structures and hkl data associated with paper 'The curious case of proton migration under pressure in the malonic acid and 4,4′-bipyridine cocrystal'
Open the record for dataset details and reuse information.
Crystal structures and hkl data associated with paper 'Metal-free negative linear compressibility (NLC) material - the cocrystal of 1,2-bis(4-pyridyl)ethane and fumaric acid'
Open the record for dataset details and reuse information.
Crystal structures determination of CtUGGT-N aka CtUGGT S180C:T742C
<p>Two crystal structures of the double Cys mutant <em>Ct</em>UGGT-N <em>aka</em> <em>Ct</em>UGGT S180C:T742C have been determined by X-ray crystallography. The trigonal one, in space group P3<sub>2</sub>12 was determined at 4.7 Å resolution by molecular replacement using PDB ID 5NV4 as a search model, against the data collected by Mario Hensen and Roberta Ibba on I24@Diamond on 08.08.2018. The orthorhombic one, in space group P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, was determined to 4.6 Å resolution by molecular replacement using the P3<sub>2</sub>12 <em>Ct</em>UGGT-N model as a search model, against the data collected by Pietro Roversi and Roberta Ibba on I03@Diamond on 05.05.2018. Both structures show the disulphide bridge across the engineered double mutation S180C:T742C, and the TRXL1 and TRXL3 domains clamped shut. In the P3<sub>2</sub>12 form the orientation of TRXL2 with respect to the rest of the protein is the most opened ever observed so far (a rotation of 60 degrees away from the TRXL2 in PDB ID). The orthorhombic form proves that the clamped shut structure (<em>Ct</em>UGGT-N P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>) is compatible with the bent shut structure (<em>Ct</em>UGGT-H, P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, PDB ID 5NV) <em>i.e.</em> both clamping and bending movements can close at the same time. A quadruple <em>Ct</em>UGGT mutant, containing both D611C:G1050C and S180C:T742C, should be feasible and its human UGGT1 equivalent could provide the best rigidification of the human structure conceivable so far.</p>
Crystal structures of disordered Z-type helices
<p>The X-ray crystal structure of a tetradecamer sequence d(CGCGCGTACGCGCG)2 is presented. The sequence is an alternate<br> pyrimidine-purine repeat and they form disordered, pseudo-continuous left handed Z-type helices. They demonstrate interesting variants of the ‘bundles of columns of helices’ mode of packing.</p>
Crystal structures of disordered Z-type helices
<p>The X-ray crystal structure of a decamer sequence d(CGCGTACGCG) 2 is presented. The sequence is an alternate<br> pyrimidine-purine repeat and they form disordered, pseudo-continuous left handed Z-type helices. They demonstrate interesting variants of the ‘bundles of columns of helices’ mode of packing.</p>
USP5 Zf-UBD Co-Crystal Structure with Compound XSR00035795a & Testing Selectivity
<p>Growth of well-diffracting co-crystals of USP5 zinc finger ubiquitin binding domain (Zf-UBD) and compound XSR00035795a to solve the structure to determine ligand interactions in the binding pocket. A surface plasmon resonance assay was used to determine if methyl group on carboxylic chain of compound XSR00035795a confers selectivity to USP5 versus HDAC6. </p>
Deposition of crystal structure of ACVR1 / ALK2 with M4K2009
<p>Deposition of the structure of ACVR1 / ALK2 bound to the compound M4K2009</p> <p>You can read more over at <a href="https://openlabnotebooks.org/?p=3643&preview=true">Open Lab Notebooks</a></p>
Fig. 2 in CCDC 204627: Experimental Crystal Structure Determination
Fig. 2. Thaumastosaurus sulcatus, partial right squamosal (lamella alaris squamosi), paratype (MSUVP 2021). Late Eocene "Rodent Bed" of the Hordle Cliff Locality, Hampshire, England. A, B. Lateral views. C. Medial view.
Fig. 1 in CCDC 204627: Experimental Crystal Structure Determination
Fig. 1. Thaumastosaurus sulcatus sp. nov., partial left maxilla, holotype (MSUVP 1976), Late Eocene "Mammal Bed", Hordle Cliff Locality, Hampshire, England. A, B. Lingual view. C. Enlarged view of tooth indicated by arrow at B. D, E. Labial views.
Fig. 2 in CCDC 651299: Experimental Crystal Structure Determination
Fig. 2. Nemestrinid fly Ahirmoneura neimengguensis Zhang, Yang, and Ren, gen. et sp. nov., holotype CNU−B−NN2006003, from the Daohugou Village, Inner Mongolia, China; Aalenian−Bajocian Jiulongshan Formation, Middle Jurassic. A. Body with wings photograph in dorsal view. B. Camera lucida drawing, based on the original photograph, in dorsal view. C. Camera lucida drawing, base of vein C details.
Fig. 1 in CCDC 651299: Experimental Crystal Structure Determination
Fig. 1. Location of the type locality of Ahirmoneura neimengguensis Zhang, Yang, and Ren, gen. et sp. nov. Daohugou Village, Shantou Township, Ningcheng County, Inner Mongolia, China. A. Outlined location. B. Detailed location. Abbreviations: Chc, Changchougou Formation; Chch, Chuanlinggou Formation; Chd, Dahongyu Formation; Cht, Tuanshanzi Formation; J2j, Jiulongshan Formation; J2t, Tiaojishan Formation; Ky, Yixian Formation; Q, Quaternary; Dms, Dalaiyingzi erosion surface; Mgn, Maanshan gneiss.
Fig. 4 in CCDC 615855: Experimental Crystal Structure Determination
Fig. 4. Distribution of Cenozoic marsupials in North−Africa and Eurasia. Peradectidae: 1, Chambi, Tunisia (early Eocene); 2, Fayum, Egypt (early Oligocene); 3, Taqah, Oman (early Oligocene); 4, Li Basin, Thailand (middle Miocene); 5, Sonlinzhuang, China (early Miocene). Herpetotheriidae: 6, Zaissan Basin, Kazakhstan (late Eocene – early Oligocene); 7, Vastan lignite mine, India (early Eocene); 8, Bugti Hills, Pakistan (early Oligocene); 9, Shanghuang fissure fillings B and C, Jiangsu, China (middle Eocene). Localities that yielded remains of disputable marsupial affinity (see text): 7, Vastan lignite mine, India (early Eocene); 10, Kartal Formation, Turkey (Eocene).
Fig. 1 in CCDC 615855: Experimental Crystal Structure Determination
Fig. 1. Geographic location of the marsupial−bearing locality of Paali Nala−DBC2 (denoted by an asterisk), the lowermost part of the Chitarwata Formation (Bugti Member, Oligocene), in the Bugti Hills (Central Pakistan, eastern Balochistan).
Fig. 2 in CCDC 615855: Experimental Crystal Structure Determination
Fig. 2. Asiadidelphis akbarbugtii sp. nov. from Paali Nala−DBC2 (Bugti Hills, Balochistan, Pakistan). A. Holotype PMNH−DBC2−2180, left M2 in labial (A1), occlusal (A2), and mesial (A3) views. B. PMNH−DBC2−2179, left M2 in labial (B1), occlusal (B2), and mesial (B3) views. C. PMNHDBC2−2223, right M4 in occlusal view. Original drawings by Laurence Meslin, copyright CNRS−Meslin.
Fig. 3 in CCDC 615855: Experimental Crystal Structure Determination
Fig. 3. Asiadidelphis akbarbugtii sp. nov. from Paali Nala−DBC2 (Bugti Hills, Balochistan, Pakistan). A. PMNH−DBC2−2179, left M2 in occlusal view. B. PMNH−DBC2−2180 (holotype), left M2 in occlusal view. Stereo pairs.
On the Crystal Structure of Colloidally Prepared Metastable Ag2Se Nanocrystals
<p>Structural polymorphism is known for many bulk materials; however, on the nanoscale metastable polymorphs tend to form more readily than in the bulk, and with more structural variety. One such metastable polymorph observed for colloidal Ag<sub>2</sub>Se nanocrystals has traditionally been referred to as the “tetragonal” phase of Ag<sub>2</sub>Se. While there are reports on the chemistry and properties of this metastable polymorph, its crystal structure, and therefore electronic structure, has yet to be determined. We report that an anti-PbCl<sub>2</sub>-like structure type (space group <em>P</em>2<sub>1</sub>/<em>n</em>) accurately describes the powder X-ray diffraction and X-ray total scattering patterns of colloidal Ag<sub>2</sub>Se nanocrystals prepared by several different methods. Density functional theory (DFT) calculations indicate that the anti-PbCl<sub>2</sub>-like Ag<sub>2</sub>Se polymorph is a dynamically stable, narrow-band gap semiconductor. DFT results reveal a dense theoretical Ag<sub>2</sub>Se phase space with many low-energy polymorphs, which helps explain the large number of polymorphs reported in the literature.</p> <p> </p> <p>Analysis and calculation data are stored in the zip archive. The `ag2se-calcs.aiida.` contains the provenance of the calculations and can be imported into an AiiDA database instance. The <a href="https://zenodo.org/api/files/baed3fb2-a4d3-49f7-a5d1-cb8da7cdbf28/antiPbCl2like_Ag2Se_laboratory.cif?versionId=36c207de-c537-4217-9b96-1ae08c2b487e">antiPbCl2like_Ag2Se_laboratory.cif</a> file is the Reitveld refined Ag2Se structure starting from the PbCl<sub>2</sub> structure.<br> </p> <p>Also hosted on <a href="https://github.com/SMTG-UCL/ag2se-anti-pbcl2-paper">GitHub</a> with minor revisions.</p> <p>Published paper: <a href="https://doi.org/10.1021/acs.nanolett.1c02045">https://doi.org/10.1021/acs.nanolett.1c02045</a></p>
Text-fig. 19. Synchrotron radiation X-ray tomographic microscopy (SRXTM, a–c) of Aristospermum huberi and scanning electron microscope (SEM, d, e) images of Choffaticarpus compactus; Catefica locality, Portugal. a) Volume rendering of strongly flattened, triangular seed with pointed micropylar region; note thin-walled cells of outer integument preserved along the margins of the seed and pitted surface of the crystalliferous inner cells of outer integument where the outer cells are abraded and the narrow, lateral funicle/raphe; b) Volume rendering of seed showing surface of inner integument (endotesta) with cells showing clear imprints of crystals (arrows); c) Longitudinal section (orthoslice yz0241) of seed showing crystalliferous cells of endotesta (white arrows) and the two fiber layers of the tegmen that are perpendicular to each other (inner integument, ii-f, black arrows); d) Fragment of multiparted, apocarpous fruiting structure showing several helically-arranged, laterally flattened, fruitlets; e) Fruitlet in lateral view showing the prominent ventral face with its lateral groove, short attachment scar, and sunken regions of the fruit wall that indicate the probable presence of oil cells. Specimens, Catefica 49-S266049 (a–c), Catefica 49-S172558 (d), Catefica 49-S118675 (e). Scale bars = 300 Μm (a, c–e), 100 Μm (b). in The Early Cretaceous Mesofossil Flora Of Catefica, Portugal: Angiosperms
Text-fig. 19. Synchrotron radiation X-ray tomographic microscopy (SRXTM, a–c) of Aristospermum huberi and scanning electron microscope (SEM, d, e) images of Choffaticarpus compactus; Catefica locality, Portugal. a) Volume rendering of strongly flattened, triangular seed with pointed micropylar region; note thin-walled cells of outer integument preserved along the margins of the seed and pitted surface of the crystalliferous inner cells of outer integument where the outer cells are abraded and the narrow, lateral funicle/raphe; b) Volume rendering of seed showing surface of inner integument (endotesta) with cells showing clear imprints of crystals (arrows); c) Longitudinal section (orthoslice yz0241) of seed showing crystalliferous cells of endotesta (white arrows) and the two fiber layers of the tegmen that are perpendicular to each other (inner integument, ii-f, black arrows); d) Fragment of multiparted, apocarpous fruiting structure showing several helically-arranged, laterally flattened, fruitlets; e) Fruitlet in lateral view showing the prominent ventral face with its lateral groove, short attachment scar, and sunken regions of the fruit wall that indicate the probable presence of oil cells. Specimens, Catefica 49-S266049 (a–c), Catefica 49-S172558 (d), Catefica 49-S118675 (e). Scale bars = 300 Μm (a, c–e), 100 Μm (b).
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.