8H4Y

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) F140L Mutant in Complex with 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	45.965, 64.457, 105.116
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.870 - 2.250
R-factor	0.21
Rwork	0.206
R-free	0.24760
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]	27.870	27.870	2.380
High resolution limit [Å]	2.250	6.580	2.250
Rmerge	0.086	0.042	0.797
Rmeas	0.090	0.044	0.829
Total number of observations	201282
Number of reflections	15428	684	2420
<I/σ(I)>	18.95	48.6	3.3
Completeness [%]	99.6	96.9	99.1
Redundancy	13.047	12	13.187
CC(1/2)	0.999	0.999	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.05% w/v (-)-Menthol, 0.05% w/v Caffeic acid, 0.05% w/v D-Quinic acid, 0.05% w/v Shikimic acid, 0.05% w/v Gallic acidmonohydrate, 0.05% w/v N-Vanillylnonanamide, 0.05% w/v Thymol, 0.1 M Buffer System 2 pH 7.5 (sodium HEPES, MOPS acid), 20% v/v ethylene glycol, 10% w/v PEG 8,000