8INW

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R 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	2023-03-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.953740
Spacegroup name	P 21 21 2
Unit cell lengths	45.627, 64.033, 105.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.790 - 2.400
R-factor	0.203
Rwork	0.199
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.591
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]	27.790	27.790	2.550
High resolution limit [Å]	2.400	7.000	2.400
Rmerge	0.219	0.077	0.888
Rmeas	0.227	0.080	0.923
Number of reflections	12572	576	1970
<I/σ(I)>	9.87
Completeness [%]	99.9
Redundancy	13
CC(1/2)	0.995	0.998	0.829

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(Tris (base); BICINE)PH8.5. 30%(40% v/v Glycerol; 20% w/v PEG 4000)