8U9H

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI64

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-10-27
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.867, 80.989, 90.111
Unit cell angles	90.00, 96.76, 90.00

Refinement procedure

Resolution	24.590 - 1.700
R-factor	0.2089
Rwork	0.208
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.204
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]	24.590	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.069	1.349
Rmeas	0.074
Rpim	0.027	0.765
Number of reflections	37723	3618
<I/σ(I)>	13.77	1.2
Completeness [%]	91.5
Redundancy	2
CC(1/2)	0.999	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Ammonium phosphate dibasic, 17% W/v PEG3350, pH8.0