9E9W

Crystal structure of SARS-Cov-2 main protease M49I 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)	0.979183
Spacegroup name	P 1 21 1
Unit cell lengths	55.419, 98.925, 59.236
Unit cell angles	90.00, 108.18, 90.00

Refinement procedure

Resolution	46.480 - 1.480
R-factor	0.196487185149
Rwork	0.195
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.826
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]	56.230	1.560
High resolution limit [Å]	1.480	1.480
Rmerge	0.036	0.480
Number of reflections	98056	98056
<I/σ(I)>	22
Completeness [%]	95.4
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