8H3L

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-17
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.978642
Spacegroup name	P 1 21 1
Unit cell lengths	45.370, 107.525, 118.281
Unit cell angles	90.00, 100.26, 90.00

Refinement procedure

Resolution	44.640 - 2.300
R-factor	0.2074
Rwork	0.206
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7vu6
Data scaling software	XDS (2020-12-02)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.640	44.640	2.440
High resolution limit [Å]	2.300	6.890	2.300
Rmerge	0.132	0.051	0.829
Rmeas	0.148	0.057	0.924
Total number of observations	251742
Number of reflections	49388	1886	7908
<I/σ(I)>	7.55	15.83	1.97
Completeness [%]	99.4	98.5	99
Redundancy	5.097	5.352	5.129
CC(1/2)	0.995	0.997	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1 M HEPES pH 7.5, 2% v/v Tacsimate pH 7.0, 20% w/v Polyethylene glycol 3350