8INQ

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant

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	97.507, 80.562, 51.548
Unit cell angles	90.00, 114.51, 90.00

Refinement procedure

Resolution	29.440 - 1.770
R-factor	0.1957
Rwork	0.194
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.970
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]	29.440	29.440	1.880
High resolution limit [Å]	1.770	5.240	1.770
Rmerge	0.074	0.038	0.879
Rmeas	0.080	0.041	0.951
Number of reflections	35266	1397	5628
<I/σ(I)>	13.6
Completeness [%]	99.5
Redundancy	6.9
CC(1/2)	0.999	0.999	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	1%(2% w/v Cytidine, 2% w/v Inosine, 2% w/v Ribavirin, 2% w/v Thymidine, 2% w/v Uridine), 0.1M(Sodium HEPES; MOPS (acid))PH7.5, 30%(40% v/v PEG 500* MME; 20 % w/v PEG 20000)