8HUV

Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with S217622

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	2022-08-23
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.368, 99.404, 59.002
Unit cell angles	90.00, 108.24, 90.00

Refinement procedure

Resolution	41.980 - 1.970
R-factor	0.209275008935
Rwork	0.207
R-free	0.24714
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.868
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]	41.980	2.070
High resolution limit [Å]	1.970	1.970
Rmerge	0.049	0.500
Number of reflections	42307	6173
<I/σ(I)>	11.6
Completeness [%]	98.2
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20~24%PEG3350,0.12~0.21M sodium sulfate;