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666 results for “Diffraction”
Raw diffraction data for structure of SARS-CoV-2 main protease with Z2856434836 (ID: mpro-x0354 / PDB: 5RE9)
Raw diffraction data for mpro-x0354 / PDB ID 5RE9 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE9) - SARS-CoV-2 main protease in complex with Z2856434836 (SMILES:CN1CCN(CC1)C(=O)COC=2C=CC(C)=CC2) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z54571979 (ID: mpro-x0194 / PDB: 5RE6)
Raw diffraction data for mpro-x0194 / PDB ID 5RE6 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE6) - SARS-CoV-2 main protease in complex with Z54571979 (SMILES:CC(=O)NC=1C=CC(OC=2N=CC=CN2)=CC1) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z219104216 (ID: mpro-x0305 / PDB: 5R82)
Raw diffraction data for mpro-x0305 / PDB ID 5R82 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R82) - SARS-CoV-2 main protease in complex with Z219104216 (SMILES:CCNC=1C=CC(C#N)=CN1) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z30932204 (ID: mpro-x0336 / PDB: 5RE7)
Raw diffraction data for mpro-x0336 / PDB ID 5RE7 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE7) - SARS-CoV-2 main protease in complex with Z30932204 (SMILES:CC(=O)NCC=1C=CC(=CC1)S(=O)(=O)N) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z1367324110 (ID: mpro-x0195 / PDB: 5R81)
Raw diffraction data for mpro-x0195 / PDB ID 5R81 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R81) - SARS-CoV-2 main protease in complex with Z1367324110 (SMILES:CN1CCCC=2C=CC(=CC12)S(=O)(=O)N) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z18197050 (ID: mpro-x0161 / PDB: 5R80)
Raw diffraction data for mpro-x0161 / PDB ID 5R80 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R80) - SARS-CoV-2 main protease in complex with Z18197050 (SMILES:COC(=O)C=1C=CC(=CC1)S(=O)(=O)N) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z33545544 (ID: mpro-x0177 / PDB: 5RE5)
Raw diffraction data for mpro-x0177 / PDB ID 5RE5 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE5) - SARS-CoV-2 main protease in complex with Z33545544 (SMILES:NC(=O)C1CCN(CC1)C(=O)NC=2C=CC=CC2) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Figures for "Simultaneous Observation of Nuclear and Electronic Dynamics by Ultrafast Electron Diffraction"
<p>This is the data underlying figures for the manuscript "Simultaneous Observation of Nuclear and Electronic Dynamics by Ultrafast Electron Diffraction". Data is kept in MATLAB .mat format.</p>
Raw diffraction images of human CD9
<p>Crystal structure of human CD9 (PDB code: <a href="https://www.rcsb.org/structure/6k4j">6K4J</a>), phased using SIRAS method. This entry includes mercury-bound (I20C mutation) and native data collected on BL32XU, SPring-8 using <a href="https://github.com/keitaroyam/yamtbx/blob/master/doc/eiger-en.md">EIGER</a> X 9M detector and beam size of (mainly) 18×8.5 μm<sup>2</sup> at a wavelength of 1 Å.</p> <p>From native crystals, 20 large wedge (50-180° per crystal) and 18 small wedge (10° per crystal) datasets were collected. From mercury-derivative crystals, 23 helical (15-90, mainly 30° per crystal) and 26 small wedge (5-20, mainly 10° per crystal) datasets were collected. The crystals belonged to space group <em>C</em>222<sub>1</sub> with unit cell parameter a~45.2, b~125, c~129 Å.</p>
Diffraction Images for the Crystal structure of CYP124 in complex with SQ109 (PDB ID: 6T0J)
<p>The archive contains <strong>2</strong> folders:</p> <p><strong>data</strong> contains 2400 raw X-ray diffraction images</p> <p><strong>proc</strong> contains input data for integration (XDS.INP and x[y]_geo_corr.CBF), integrated dataset (XDS_ASCII.HKL), input and output for scaling (XSCALE.INP and XSCALE.LP, respectively), scaled dataset: merged and not merged (scaled_merged.HKL and scaled_nonmerged.HKL, respectively) and structure factors with utilized R-free flags (f_obs.mtz)</p> <p>General information about the data collection:</p> <ol> <li>Beamline: ESRF ID23-1</li> <li>Detector: PILATUS 6M-F</li> <li>Flux: 3.2e+10 ph/sec</li> <li>Energy (Wavelength): 12.755 keV (0.9720 Å)</li> <li>Oscillation: 0.15<sup>o</sup></li> <li>Total range: 360<sup>o</sup></li> <li>Transmition: 8.0%</li> <li>Exposure time: 0.1 s</li> <li>Detector Distance: 155.00 mm</li> <li>Resolution (corner): 1.08 Å (0.93 Å)</li> </ol>
Raw diffraction data for [NiFeSe] hydrogenase pressurized with O2 gas - dataset wtO2
<p>Diffraction data measured at ESRF beamline ID29 on October 2, 2017.</p> <p>Image files are uploaded in blocks of gzip-compressed cbf files.</p>
Raw diffraction data for [NiFeSe] hydrogenase G491A variant pressurized with O2 gas - dataset G491A-O2
<p>Diffraction data measured at ESRF beamline ID30A-3 on September 27, 2017.</p> <p>N.B. Image files 1416-1419 are damaged and cannot be used for integration.</p>
Raw diffraction data for [NiFeSe] hydrogenase G491A variant pressurized with O2 gas - dataset G491A-O2-LD
<p>Diffraction data measured at ESRF beamline ID30B on April 8, 2018.</p> <p>Image files are uploaded in blocks of gzip-compressed cbf files.</p>
Progesterone Electron Diffraction (MicroED) Datasets - Glacios TEM with a CETA-D
<p>Electron diffraction datasets collected from nanometer sized crystals of progesterone (Sigma) applied to an electron microscopy grid covered in a pure carbon film. Data were collected using a Thermo Fisher Scientific Glacios Transmission Electron Microscope operated at 200 kV and -193 C using the software package Leginon. The beam diameter is ~600 nm and the total dose is ~6.8e-/A^2. The crystal was continuously rotated and diffraction data was collected with a CETA-D camera in rolling shutter mode. Data have been converted to SMV format with the addition of an offset value to remove negative pixel values. This offset value and a recommended pedestal value can be found in the image headers. An image of the crystal before centering on the small green dot is also included. Data from four crystals are provided, with 352382_1 being the best dataset. If processing in DIALS, you will first want to install the proper format class: </p> <p>dxtbx.install_format -u <a href="https://raw.githubusercontent.com/dials/dxtbx_ED_formats/master/FormatSMVCetaD_TUI.py">https://raw.githubusercontent.com/dials/dxtbx_ED_formats/master/FormatSMVCetaD_TUI.py</a></p>
Teniposide Electron Diffraction (MicroED) Datasets - Glacios TEM with a CETA-D
<p>Electron diffraction datasets collected from nanometer sized crystals of Teniposide (TCI) applied to an electron microscopy grid covered in a pure carbon film. Data were collected using a Thermo Fisher Scientific Glacios Transmission Electron Microscope operated at 200 kV and -193 C using the software package Leginon. The beam diameter is ~600 nm and the total dose is ~2.8e-/A^2. The crystals were continuously rotated and diffraction data was collected with a CETA-D camera in rolling shutter mode. Data have been converted to SMV format with the addition of an offset value to remove negative pixel values. This offset value can be found in the image headers. An image of the crystal before centering on the small green dot is also included. Data from six crystals are provided. If processing in DIALS, you will first want to install the proper format class: </p> <p>dxtbx.install_format -u <a href="https://raw.githubusercontent.com/dials/dxtbx_ED_formats/master/FormatSMVCetaD_TUI.py">https://raw.githubusercontent.com/dials/dxtbx_ED_formats/master/FormatSMVCetaD_TUI.py</a></p> <p>A final structure is deposited in the CCDC with code 2015361. </p>
Non-diffracting light in nature: Anomalously reflected self-healing Bessel beams from jewel scarabs_expeimental dataset
<p>This file contains the raw unprocessed experimental data for the results published in Petr Bouchal et al., Non-diffracting light in nature: Anomalously reflected self-healing Bessel beams from jewel scarabs, <em>APL Photonics</em> <strong>4</strong>, 126102, 2019. </p>
Raw diffraction images of Spirochaeta YeeE
<p>Crystal structure of thiosulfate transporter YeeE from Spirochaeta thermophila (PDB code 6LEO).</p> <p>The complete datasets were obtained by merging multiple small-wedge datasets using EIGER X 9M detector at a wavelength of 1.44 Å with a multi-crystal data collection scheme using 15×10 μm beam on BL32XU, SPring-8. For the native dataset, diffraction images of 10° rotation range with a pitch of 0.1° oscillation range were collected from each of the 515 crystals. For the SeMet dataset, diffraction images of 7° rotation range with a pitch of 0.1° oscillation range were collected from each of the 326 crystals. All the diffraction images were collected automatically by the Zoo system and then processed using KAMO with XDS.</p> <p> </p> <p>Crystal structure of a YeeE/YedE family protein engaged in thiosulfate uptake</p> <p>https://advances.sciencemag.org/content/6/35/eaba7637</p>
Raw diffraction data from Acta Cryst. 2020, D76, 1057-1065 (Wuhan Asiatic toad influenza virus neuraminidase with lattice-translocation defects)
<p>The ectodomain (residues 79–466) of the neuraminidase from the Wuhan Asiatic toad influenza virus (GenBank accession No. MG600049.1) was crystallized. X-ray diffraction data were collected on beamline BL17U1 at Shanghai Synchrotron Radiation Facility (SSRF) using a Dectris EIGER 16M detector. A total of 100 frames were recorded with an oscillation angle of 1.0 deg. Sharp–diffuse diffraction patterns and native Patterson peaks manifest the pathological imperfection: lattice-translocation defects.</p> <p> </p>
Diffraction data for ammonium arsenites published in CrystEngComm
<p>Diffraction data for:</p> <p>ammonium arsenite</p> <p>ethylenediammonium arsenite</p> <p>benzylammonium arsenite</p> <p>methylammonium arsenite hydrate</p> <p>ethanolamonnium arsenite</p>
Diffraction data for CCDC 1949980–1949982
<p>Diffraction data for:</p> <p>10-hexyl-1-(10H-phenoxazin-10-yl)acridin-9(10H)-one</p> <p>10-hexyl-2-(10H-phenoxazin-10-yl)acridin-9(10H)-one</p> <p>10-hexyl-3-(10H-phenoxazin-10-yl)acridin-9(10H)-one</p>
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International Brain Laboratory public data
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