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8STZ

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU MICROMAX-002
Temperature [K]120
Detector technologyPIXEL
Collection date2022-03-12
DetectorBruker PHOTON II
Wavelength(s)1.54301
Spacegroup nameI 1 2 1
Unit cell lengths51.720, 81.278, 89.718
Unit cell angles90.00, 96.55, 90.00
Refinement procedure
Resolution24.540 - 1.850
R-factor0.2033
Rwork0.202
R-free0.22900
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)7jyp
RMSD bond length0.008
RMSD bond angle1.053
Data reduction softwarePROTEUM PLUS
Data scaling softwareAimless
Phasing softwarePHENIX
Refinement softwarePHENIX (1.20.1_4487)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]24.5401.890
High resolution limit [Å]1.8501.850
Number of reflections314501950
<I/σ(I)>13.9
Completeness [%]99.8
Redundancy8.2
CC(1/2)0.9990.774
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2890.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0

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