8INY

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir

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	C 1 2 1
Unit cell lengths	96.351, 82.076, 51.476
Unit cell angles	90.00, 114.70, 90.00

Refinement procedure

Resolution	29.300 - 1.590
R-factor	0.1919
Rwork	0.191
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.904
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]	29.300	29.300	1.680
High resolution limit [Å]	1.590	4.700	1.590
Rmerge	0.042	0.029	0.538
Rmeas	0.045	0.032	0.581
Number of reflections	49187	1938	7810
<I/σ(I)>	20
Completeness [%]	99.5
Redundancy	6.9
CC(1/2)	0.999	0.999	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	1.2%(3% w/v CHAPS, 3% w/v CHAPSO, 3% w/v Sodium glycocholate hydrate, 3% w/v Taurocholic acid sodium salt hydrate), 0.1M(Imidazole; MES monohydrate (acid))PH6.5, 30%(40% v/v PEG 500* MME; 20 % w/v PEG 20000)