8INU

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S 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	45.604, 63.769, 105.672
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.880 - 1.690
R-factor	0.19
Rwork	0.189
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.875
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]	27.880	27.880	1.790
High resolution limit [Å]	1.690	5.000	1.690
Rmerge	0.110	0.043	0.872
Rmeas	0.114	0.045	0.905
Number of reflections	35211	1506	5545
<I/σ(I)>	15.16
Completeness [%]	99.6
Redundancy	13.4
CC(1/2)	0.999	0.999	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.8%(2% w/v Lidocaine hydrochloride monohydrate, 2% w/v Procaine hydrochloride, 2% w/v Proparacaine hydrochloride, 2% w/v tetracaine hydrochloride), 0.1M(Tris (base); BICINE)PH8.5, 30%(40% v/v Glycerol; 20% w/v PEG 4000)