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8U9V

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI101

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU MICROMAX-002
Temperature [K]120
Detector technologyPIXEL
Collection date2021-11-23
DetectorBruker PHOTON II
Wavelength(s)1.54301
Spacegroup nameI 1 2 1
Unit cell lengths51.557, 82.368, 89.528
Unit cell angles90.00, 96.73, 90.00
Refinement procedure
Resolution24.280 - 1.650
R-factor0.2241
Rwork0.223
R-free0.24870
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.009
RMSD bond angle1.057
Data reduction softwarePROTEUM PLUS
Data scaling softwareAimless
Phasing softwarePHENIX
Refinement softwarePHENIX (1.20.1_4487)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]24.2801.709
High resolution limit [Å]1.6501.650
Rmerge0.0820.950
Rmeas0.0901.000
Rpim0.0360.524
Number of reflections440184322
<I/σ(I)>10.161.53
Completeness [%]98.396.23
Redundancy5
CC(1/2)0.9980.947
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2890.2 M Ammonium phosphate dibasic, 17% W/v PEG3350, pH8.0

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