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

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.