9KH0

Crystal structure of SARS-Cov-2 main protease S46F 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	2022-09-29
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.978565
Spacegroup name	P 1 21 1
Unit cell lengths	55.632, 99.319, 58.948
Unit cell angles	90.00, 108.05, 90.00

Refinement procedure

Resolution	46.690 - 1.760
R-factor	0.205797151029
Rwork	0.204
R-free	0.24064
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.857
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]	56.050	1.860
High resolution limit [Å]	1.760	1.760
Rmerge	0.060	0.434
Number of reflections	53159	8537
<I/σ(I)>	16
Completeness [%]	98.3
Redundancy	5.8

Crystallization Conditions

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