8H82

Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (E166V) 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	45.951, 64.037, 105.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.890 - 1.930
R-factor	0.1738
Rwork	0.170
R-free	0.21560
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]	27.890	27.890	2.050
High resolution limit [Å]	1.930	5.690	1.930
Rmerge	0.106	0.042	0.654
Rmeas	0.111	0.044	0.682
Total number of observations	320663
Number of reflections	24025	1052	3773
<I/σ(I)>	17.65	51.14	3.48
Completeness [%]	99.8	98.6	99.3
Redundancy	13.347	12.453	12.579
CC(1/2)	0.999	0.999	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.1 M Tris pH 7.6, 14% v/v ethylene glycol, 7% w/v PEG 8,000