8HQG

Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with inhibitor YH-53

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-03
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.127, 99.033, 59.320
Unit cell angles	90.00, 108.05, 90.00

Refinement procedure

Resolution	49.010 - 1.880
R-factor	0.21820766908
Rwork	0.216
R-free	0.26383
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.935
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.410	1.980
High resolution limit [Å]	1.880	1.880
Rpim	0.031	0.275
Number of reflections	45864	6004
<I/σ(I)>	14.3
Completeness [%]	93.0
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M HEPES 7.5, 20% PEG 10000