8H7W

Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (S144A) in complex with protease inhibitor Nirmatrelvir

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	2022-08-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.953740
Spacegroup name	P 21 21 2
Unit cell lengths	45.497, 63.830, 105.101
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.760 - 1.600
R-factor	0.1694
Rwork	0.168
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7vh8
Data reduction software	autoPROC
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.760	27.760	1.700
High resolution limit [Å]	1.600	4.740	1.600
Rmerge	0.104	0.043	0.817
Rmeas	0.109	0.045	0.849
Total number of observations	532920
Number of reflections	41090	1748	6491
<I/σ(I)>	18.73	52.89	3.54
Completeness [%]	99.8	99	99.2
Redundancy	12.97	12.332	13.471
CC(1/2)	0.999	0.999	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.1 M Tris pH 7.0, 16% v/v ethylene glycol, 8% w/v PEG 8,000