8H3G

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant 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	55.785, 99.291, 58.933
Unit cell angles	90.00, 108.28, 90.00

Refinement procedure

Resolution	26.930 - 1.460
R-factor	0.1417
Rwork	0.141
R-free	0.16220
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]	26.930	26.930	1.550
High resolution limit [Å]	1.460	4.360	1.460
Rmerge	0.052	0.039	0.656
Rmeas	0.056	0.042	0.709
Total number of observations	711723
Number of reflections	101380	3985	15918
<I/σ(I)>	18.94	48.35	2.86
Completeness [%]	96.0	98.2	93.5
Redundancy	7.02	7.24	6.782
CC(1/2)	0.999	0.998	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2M Sodium formate, 0.1M BICINE pH 8.5, 20% w/v PEG monomethyl ether 5000