9KH3

Crystal structure of SARS-Cov-2 main protease Y54C mutant in complex with S217622

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-02
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.400, 98.966, 58.723
Unit cell angles	90.00, 108.41, 90.00

Refinement procedure

Resolution	49.480 - 1.490
R-factor	0.208052979416
Rwork	0.207
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.821
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]	49.480	1.570
High resolution limit [Å]	1.490	1.490
Rmerge	0.020	0.434
Number of reflections	575946	96548
<I/σ(I)>	23.4
Completeness [%]	98.4
Redundancy	6

Crystallization Conditions

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