8INX

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor ensitrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.953740
Spacegroup name	C 1 2 1
Unit cell lengths	97.750, 83.137, 51.632
Unit cell angles	90.00, 115.14, 90.00

Refinement procedure

Resolution	29.680 - 1.660
R-factor	0.198
Rwork	0.197
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.939
Data reduction software	autoPROC
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (V1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.680	29.680	1.760
High resolution limit [Å]	1.660	4.920	1.660
Rmerge	0.041	0.020	0.881
Rmeas	0.045	0.021	0.950
Number of reflections	43904	1724	6954
<I/σ(I)>	19.48
Completeness [%]	99.5
Redundancy	6.9
CC(1/2)	1.000	1.000	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	4% v/v TacsimateTM pH 4.0, 12% w/v Polyethylene glycol 3,350