8H6N

Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (T21I) 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	45.697, 63.904, 106.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.970 - 1.650
R-factor	0.1942
Rwork	0.193
R-free	0.21600
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]	27.970	27.970	1.750
High resolution limit [Å]	1.650	4.870	1.650
Rmerge	0.058	0.033	0.669
Rmeas	0.061	0.035	0.694
Total number of observations	516689
Number of reflections	38443	1638	6070
<I/σ(I)>	25.42	72.2	3.71
Completeness [%]	99.8	99	99.3
Redundancy	13.44	12.81	13.878
CC(1/2)	1.000	0.999	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2% w/v Lidocaine hydrochloride monohydrate, 0.2% w/v Procaine hydrochloride, 0.2% w/v Proparacaine hydrochloride, 0.2% w/v tetracaine hydrochloride, 0.1 M Buffer System 2 pH 7.5 (sodium HEPES, MOPS acid), 20% v/v Glycerol, 10% w/v PEG 4,000