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Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102425 (ID: mpro-x0749 / PDB: 5REN)

Raw diffraction data for mpro-x0749 / PDB ID 5REN (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REN) - SARS-CoV-2 main protease in complex with PCM-0102425 (SMILES:ClCC(=O)N1CCCC(C1)c2nc3ccccc3s2) 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 PCM-0102615 (ID: mpro-x0759 / PDB: 5RER)

Raw diffraction data for mpro-x0759 / PDB ID 5RER (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RER) - SARS-CoV-2 main protease in complex with PCM-0102615 (SMILES:Fc1ccc(cc1)C2CN(CCO2)C(=O)CCl) 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 PCM-0102201 (ID: mpro-x0755 / PDB: 5REP)

Raw diffraction data for mpro-x0755 / PDB ID 5REP (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REP) - SARS-CoV-2 main protease in complex with PCM-0102201 (SMILES:Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)C(=O)CCl) 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 PCM-0102269 (ID: mpro-x0770 / PDB: 5RET)

Raw diffraction data for mpro-x0770 / PDB ID 5RET (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RET) - SARS-CoV-2 main protease in complex with PCM-0102269 (SMILES:ClCC(=O)N1CCN(Cc2cccc(Cl)c2)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 PCM-0102327 (ID: mpro-x0691 / PDB: 5REK)

Raw diffraction data for mpro-x0691 / PDB ID 5REK (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REK) - SARS-CoV-2 main protease in complex with PCM-0102327 (SMILES:Fc1cccc(c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl) 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 Z111507846 (ID: mpro-x0540 / PDB: 5REH)

Raw diffraction data for mpro-x0540 / PDB ID 5REH (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REH) - SARS-CoV-2 main protease in complex with Z111507846 (SMILES:O=C(NCCC=1C=CN=CC1)NC2CCCCC2) 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 Z31432226 (ID: mpro-x0376 / PDB: 5REA)

Raw diffraction data for mpro-x0376 / PDB ID 5REA (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REA) - SARS-CoV-2 main protease in complex with Z31432226 (SMILES:O=C(N1CCCCCC1)C=2C=CC=3OCOC3C2) 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 Z1129283193 (ID: mpro-x0107 / PDB: 5RE4)

Raw diffraction data for mpro-x0107 / PDB ID 5RE4 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE4) - SARS-CoV-2 main protease in complex with Z1129283193 (SMILES:CC(=O)NC=1C=NC=CC1C) 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 Z2737076969 (ID: mpro-x0350 / PDB: 5RE8)

Raw diffraction data for mpro-x0350 / PDB ID 5RE8 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE8) - SARS-CoV-2 main protease in complex with Z2737076969 (SMILES:FC=1C=CC=C(CNCC2=CC=CO2)C1) 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 Z45617795 (ID: mpro-x0072 / PDB: 5R7Y)

Raw diffraction data for mpro-x0072 / PDB ID 5R7Y (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R7Y) - SARS-CoV-2 main protease in complex with Z45617795 (SMILES:CS(=O)(=O)NCCC=1C=CC=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 Z1220452176 (ID: mpro-x0104 / PDB: 5R7Z)

Raw diffraction data for mpro-x0104 / PDB ID 5R7Z (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R7Z) - SARS-CoV-2 main protease in complex with Z1220452176 (SMILES:CC(=O)NCCC1=CNC=2C=CC(F)=CC12) 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 Z979145504 (ID: mpro-x1235 / PDB: 5RFC)

Raw diffraction data for mpro-x1235 / PDB ID 5RFC (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFC) - SARS-CoV-2 main protease in complex with Z979145504 (SMILES:COC(=O)NC=1SC(C)=NC1C=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

opencc-by-4.0Apr 2020View details →

Data in support of "Chemical Contrast by Diffraction and Debye-Waller scattering in SHeM"

The videos show simulated Scanning Helium Microscope scans of two samples of Lithium Fluoride. As the samples are moved away from the microscope detector, one can see successive diffraction peaks entering the detector, showing contrast based on helium atom diffraction.

Raw diffraction data for [NiFeSe] hydrogenase pressurized with Kr gas - dataset wtKr1A

Diffraction data measured at ESRF beamline ID29 on October 2, 2017. Image files are uploaded in blocks of gzip-compressed cbf files.

Raw diffraction data for [NiFeSe] hydrogenase pressurized with Kr gas - dataset wtKr1

Diffraction data measured at ESRF beamline ID30A-3 on September 27, 2017.

Raw diffraction data for [NiFeSe] hydrogenase G491S variant pressurized with O2 gas - dataset G491S-O2

Diffraction data measured at ESRF beamline ID29 on October 2, 2017. Image files are uploaded as blocks of cbf files in gzip-compressed tar files.

Raw diffraction data for [NiFeSe] hydrogenase G491A variant pressurized with O2 gas - dataset G491A-O2-HD

Diffraction data measured at ESRF beamline ID30B on April 8, 2018. Image files are uploaded in blocks of gzip-compressed cbf files.

opencc-zeroAug 2020View details →

dryad36/100

Data from: Visualizing mineralization processes and fossil anatomy using synchronous synchrotron X-ray fluorescence and X-ray diffraction mapping

Fossils, including those that occasionally preserve decay-prone soft-tissues, are mostly made of minerals. Accessing their chemical composition provides unique insight into their past biology and/or the mechanisms by which they preserve, leading to a series of developments in chemical and elemental imaging. However, the mineral composition of fossils, particularly where soft-tissues are preserved, is often only inferred indirectly from elemental data, while X-ray diffraction that specifically provides phase identification received little attention. Here, we show the use of synchrotron radiation to generate not only X-ray fluorescence elemental maps of a fossil, but also mineralogical maps in transmission geometry using a two-dimensional area detector placed behind the fossil. This innovative approach was applied to millimetre-thick cross-sections prepared through three-dimensionally preserved fossils, as well as to compressed fossils. It identifies and maps mineral phases and their distribution at the microscale over centimetre-sized areas, benefitting from the elemental information collected synchronously, and further informs on texture (preferential orientation), crystallites size and local strain. Probing such crystallographic information is instrumental in defining mineralization sequences, reconstructing the fossilization environment and constraining preservation biases. Similarly, this approach could potentially provide new knowledge on other (bio)mineralization processes in environmental sciences. We also illustrate that mineralogical contrasts between fossil tissues and/or the encasing sedimentary matrix can be used to visualize hidden anatomies in fossils.

opencc-by-4.0Nov 2020View details →

Diffraction data for CCDC 1970365

Diffraction data for 1,1;1',1';1'',1''-bis({pyridine-2,4,6-triyltris[(4,1-phenylene)iminomethyl]})tris(ferrocene) unknown solvate (probably benzene solvate)