8EOY

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-04-24
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	P 1
Unit cell lengths	53.234, 60.751, 67.650
Unit cell angles	91.08, 108.98, 107.79

Refinement procedure

Resolution	24.930 - 2.280
R-factor	0.2394
Rwork	0.236
R-free	0.29920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.008
RMSD bond angle	1.081
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.930	9.070
High resolution limit [Å]	2.270	2.340
Rmerge	0.187
Rmeas	0.230
Rpim	0.131
Number of reflections	34334	14241
<I/σ(I)>	5.7
Completeness [%]	97.9
Redundancy	1
CC(1/2)		0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0