8STZ

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	2022-03-12
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.720, 81.278, 89.718
Unit cell angles	90.00, 96.55, 90.00

Refinement procedure

Resolution	24.540 - 1.850
R-factor	0.2033
Rwork	0.202
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jyp
RMSD bond length	0.008
RMSD bond angle	1.053
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.540	1.890
High resolution limit [Å]	1.850	1.850
Number of reflections	31450	1950
<I/σ(I)>	13.9
Completeness [%]	99.8
Redundancy	8.2
CC(1/2)	0.999	0.774

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