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121 results for “crystal structure”
Crystal structure of Plasmoredoxin, a disulfide oxidoreductase from Plasmodium falciparum crystallized in the presence of Dithiothreitol (DTT)
<p>X-ray data of <span>PDB ID 9KHR submitted for publication</span></p> <p> </p>
FIGURE 4 in CCDC 696447: Experimental Crystal Structure Determination
FIGURE 4. Map of Brazil with indication of the number of species recorded in each state.
Composition and crystal structure of Fe, Al-bearing bridgmanite single crystals
<p>Composition and crystal structure data of Fe, Al-bearing bridgmanite single crystals</p>
Crystal Structure and Energetics of Arsenic(III)-oxide Intercalates with Rubidium Chloride and Their Comparison with Isostructural Intercalates of Potassium Halides. Raw diffraction data
<p>Raw diffraction data for:</p> <ul> <li>intercalate <strong>P<sub>RbCl</sub></strong> - pg152</li> <li>intercalate <strong>Y'<sub>RbCl</sub></strong> <ul> <li>measurement of a small crystal - pg149</li> <li>measurement of a large crystal - pg153</li> </ul> </li> </ul> <p>CSD 2073008-2073009.</p> <p>Crystal structures published in a Crystal Growth & Design article DOI: 10.1021/acs.cgd.1c01220</p>
Solution, Crystal and in Silico Structures of the Organometallic Vitamin B12-Derivative Acetylcobalamin and of its Novel Rhodium- Analogue Acetylrhodibalamin
<p>Cartesian coordinate files of all calculated structures discussed in the publication.</p>
Data from: A crystal structure of a collaborative RNA regulatory complex reveals mechanisms to refine target specificity
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Data from: New Crystal Forms and Amorphous Phase of Sophoricoside: X-Ray Structures and Characterization
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Data from: Thermal evolution of the crystal structure and phase transitions of KNbO3
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Data from: Colorimetric detection of hydrogen peroxide by dioxido-vanadium(V) complex containing hydrazone ligand: synthesis and crystal structure
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The crystal structure of the NHL domain in complex with RNA reveals the molecular basis of Drosophila Brain tumor-mediated gene regulation
GEO Series GSE73000. synthetic construct. 7 samples. Type: Other.
On Open and Strong-Scaling Tools for Atom Probe Crystallography: High-Throughput Methods for Indexing Crystal Structure and Orientation
<p>This repository contains XML configuration files, POS and EPOS reconstructed APT datasets and RNG/RRNG range files, raw data, and synthetic dataset to follow our analysis made in the initial version of the paper <em>"On Open and Strong-Scaling Tools for Atom Probe Crystallography: High-Throughput Methods for Indexing Crystal Structure and Orientation"</em></p> <p>We are continuously working on the atom probe crystallography tools of paraprobe and their corresponding configuration and analysis wizards in paraprobe-parmsetup and paraprobe-autoreporter. Also, we are currently working on an ontology for metadata of APT post-processing workflows. Therefore, changes in the structure of the HDF5 file are expected to come up.<br> <br> Therefore, we always recommend to work with the newest code of PARAPROBE on the GitLab:</p> <p><strong>https://gitlab.mpcdf.mpg.de/mpie-aptfim-toolbox/paraprobe.git<br> https://paraprobe-toolbox.readthedocs.io/en/latest/</strong></p> <p>Therefore, the data in here serve as a reference to and documentation of the settings mainly.</p> <p><strong>This repository here contains the following pieces of information:</strong></p> <p><strong>VerifyCrystalStructures_Geo26Al.zip<br> VerifyCrystalStructures_Geo26Al3Sc.zip<br> VerifyCrystalStructures_Geo26W.zip</strong><br> Raw data and results for the assessment of the histograms and SDMs and corresponding amplitude spectra.</p> <p><strong>VerifySXIndexing.zip</strong><br> Raw data and results for the verification with synthetic single crystal datasets.</p> <p><strong>VerifyPXIndexing2_SimID.200.tar.gz<br> VerifyPXIndexing2_SimID.201.tar.gz<br> VerifyPXIndexing2_SimID.202.tar.gz</strong><br> Raw data and results for the verification with synthetic polycrystal datasets,<br> where 200 is without noise, 201 low noise, 202 high noise.</p> <p><strong>VerifyAlBicrystalZirong_ExampleROIs.tar.gz<br> VerifyAlBicrystalZirong_Library.tar.gz</strong><br> <strong>VerifyAlBicrystalZirong_Setup.tar.gz<br> VerifyAlBicrystalZirongRendering.zip</strong><br> Raw data and results for specific ROIs discussed for the aluminium bicrystal including Paraview example for rendering.</p> <p><strong>VerifyAlLiMgBaptiste_ExampleROIs.tar.gz<br> VerifyAlLiMgBaptiste_Library.tar.gz<br> VerifyAlLiMgBaptiste_Setup.tar.gz<br> VerifyAlLiMgBaptisteRendering.zip</strong><br> Raw data and results for specific ROIs discussed for the aluminium bicrystal including Paraview example for rendering.</p> <p><strong>AlBicrystalAdaptiveROIGrid.tar.gz<br> AlLiMgAgAdaptiveROIGrid.tar.gz</strong><br> Raw data and results for the tutorial with adaptive refinement of the ROI grid, as it is detailed in the Jupyter notebook tutorials on the GitLab repository.</p> <p> </p>
Data from: Modelling dynamics in protein crystal structures by ensemble refinement
Single-structure models derived from X-ray data do not adequately account for the inherent, functionally important dynamics of protein molecules. We generated ensembles of structures by time-averaged refinement, where local molecular vibrations were sampled by molecular-dynamics (MD) simulation whilst global disorder was partitioned into an underlying overall translation–libration–screw (TLS) model. Modeling of 20 protein datasets at 1.1–3.1 Å resolution reduced cross-validated R_free values by 0.3–4.9%, indicating that ensemble models fit the X-ray data better than single structures. The ensembles revealed that, while most proteins display a well-ordered core, some proteins exhibit a 'molten core' likely supporting functionally important dynamics in ligand binding, enzyme activity and protomer assembly. Order–disorder changes in HIV protease indicate a mechanism of entropy compensation for ordering the catalytic residues upon ligand binding by disordering specific core residues. Thus, ensemble refinement extracts dynamical details from the X-ray data that allow a more comprehensive understanding of structure–dynamics–function relationships.
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. Native (dts_xxx, λ=1.033201 Å, 1 360° wedge at 0.1° oscillation) and redundant sulphur single-wavelength anomalous dispersion (SAD) data (ssad_xxx, λ= 2.078524 Å, 3 360° wedges at 0.1° oscillation) were collected to 1.75 Å and 3.12 Å resolution. The dataset 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 0.72-Å crystal structure of perdeuterated human myelin protein P2
<p>3600 synchrotron X-ray diffraction images used to refine the structure of perdeuterated human myelin protein P2 at 0.72-Å resolution. Processing files are included. The data were collected on the P11 synchrotron beamline at PETRAIII/DESY, Hamburg.</p>
Data from: Microcrystal Electron Diffraction (MicroED) Structure Determination of a Mechanochemically Synthesized Co-crystal not Affordable from Solution Crystallization
<p>Solid-state grinding can provide “mechano-distinctive” cocrystals that are not accessible from solutions. Herein, we demonstrate the structure determination of a powdered mechano-distinctive cocrystal of 2-aminopyrimidine and succinic acid in a 2:1 molar ratio using microcrystal electron diffraction.</p>
Dual-frequency photonic crystal nanocolloid with hue and brightness-tunable structural colours
<p>This is additional raw data for the manuscript submitted in Cell Reports Physical Science (CR-PHYS-SCI-D-23-00014R1 )</p> <p>Full author list is </p> <p> </p> <p>Tian-Zi Shen<sup>1+</sup>, Kurugamage Nuwan Asela Perera<sup>2+</sup>, Aurangzeb Rashid Masud<sup> 3</sup>,<br> P. A. N. S. Priyadharshana<sup>2</sup>, Joo-Young Park<sup>2</sup>, Qiong-Hua Wang<sup>1</sup>, Seung-Ho Hong<sup>2</sup><sup>♦</sup>,<br> and Jang-Kun Song<sup>2*</sup></p> <p> </p> <p><sup>1</sup> School of Instrumentation and Optoelectronic Engineering, Beihang University, Beijing 100191, China.</p> <p><sup>2</sup> Department of Electrical and Computer Engineering, Sungkyunkwan University, Jangan-Gu, Suwon, Gyeonggi-do 16419, Korea.</p> <p><sup>3</sup> Department of Electrical Engineering, Bahria University, Karachi Campus, Karachi, Pakistan.</p>
Data from: Modelling dynamics in protein crystal structures by ensemble refinement
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Crystal structure of Pseudomonas aeruginosa RsaL bound to promoter DNA reaffirms its role as a global regulator involved in quorum-sensing
GEO Series GSE87157. Pseudomonas aeruginosa. 2 samples. Type: Genome binding/occupancy profiling by high throughput sequencing.
In-plane structural anisotropy in beta-gallium oxide single crystals
<p>GaOx_anisotropy_raw_data contains x-ray diffraction scans performed on commercial undoped and Sn-doped beta-gallium oxide wafers ((-201) oriented) grown using Edge-defined Film-fed Growth method by Tamura corporation and Si-doped beta-gallium oxide crystal ((100) oriented) grown using Optical Floating Zone technique at TIFR crystal growth facility.</p> <p>X-ray diffraction scans were performed at different phi angles to find in-plane structural anisotropy in beta-gallium oxide crystals. </p> <p>Scans were performed for (-603) plane for commercial wafers and (400) plane for lab-grown crystals.</p> <p>Rigaku Smartlab diffractometer was used to perform these scans and all data files are in .ras format.</p> <p>Scans include omega, 2theta-omega, chi, z which were performed to find exact Bragg peak at each phi. All scans performed to obtain optimized values are also present. (For Sn-doped sample, z optimization was not performed.)<br> 2theta, 2theta-theta and phi scans performed at optimized values are also present for Si-doped lab-grown sample and undoped commercial sample.</p> <p>Dataset also contains scans of Sn-doped wafer when chi optimization was not performed and can be used to compare with optimized peaks.</p> <p>Sn-doped commercial wafer scans - phi=0 to 360 with step of 15 degrees</p> <p>Si-doped lab grown crystal and undoped commercial wafer scans - phi=0 to 360 with step of 30 degrees</p>
1.20 Å crystal structure of Vibrio alkaline phosphatase in 1.0 M NaCl, remote data
<p>Diffraction data collection frames and processing files for the crystal structure of <em>Vibrio</em> alkaline phosphatase in 1.0 M NaCl; XDS_ASCII.HKL is the final reduced reflection file. Data were collected with an X-ray wavelength of 0.976 Å at the P14 beamline at the DESY-PETRA III synchrotron in Hamburg, Germany. </p>
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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.