Title: Raw diffraction data (CBF) for a structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone

Type Dataset Oberthuer, Dominik, Guenther, Sebastian, Reinke, Patrick, Betzel, Christian, Yefanov, Oleksandr, Pearson, Arwen, Meents, Alke (2020): Raw diffraction data (CBF) for a structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. Zenodo. Dataset. https://zenodo.org/record/3752540

Authors: Oberthuer, Dominik (DESY) ; Guenther, Sebastian (DESY) ; Reinke, Patrick (DESY) ; Betzel, Christian (University of Hamburg) ; Yefanov, Oleksandr (DESY) ; Pearson, Arwen (University of Hamburg) ; Meents, Alke (DESY) ; Ginn, Helen (Oxford University and Diamond Light Source) ; Brehm, Wolfgang (DESY) ; Doyle, John Joseph (University of Hamburg) ; Chapman, Henry (DESY) ; Meier, Susanne (University of Hamburg) ; Gelisio, Luca (DESY) ; Lieseke, Julia (DESY) ; Hakanpaeae, Johanna (DESY) ; Saouane, Sofiane (DESY) ; Meyer, Jan (DESY) ; Schmidt, Christina (European XFEL) ; Ullah, Najeeb (University of Hamburg) ; Perbandt, Markus (University of Hamburg) ; Turk, Dusan (Jozef Stefan Institute) ; Chari, Ashwin (MPI BPC) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

Data collected at beamline P11/PETRAIII Deutsches Elektronen Synchrotron DESY

Info:

run type:            regular run name:            l6p17_09_001 start angle:         0.000000deg frames:              1000 degrees/frame:       0.200000deg exposure time:       40.000000ms energy:              11.999832keV wavelength:          1.033214A detector distance:   200.000000mm resolution:          1.304257A aperture:            100um filter transmission: 71.798748% filter thickness:    75um ring current:        119.222664mA

Crystal-info:

Co-crystallization of Sars-CoV-2 MPro with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection.

More information

• DOI: 10.5281/zenodo.3752540

Subjects

• COVID-19, Sars-CoV-2

Dates

• Publication date: 2020
• Issued: April 15, 2020

Rights

• https://creativecommons.org/licenses/by/4.0/legalcode Creative Commons Attribution 4.0 International
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

Relateditems