9KH1

Crystal structure of SARS-Cov-2 main protease V186F 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	55.381, 98.831, 59.266
Unit cell angles	90.00, 108.41, 90.00

Refinement procedure

Resolution	46.400 - 1.510
R-factor	0.208550175603
Rwork	0.208
R-free	0.22515
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.855
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	1.590
High resolution limit [Å]	1.510	1.510
Rmerge	0.036	0.547
Number of reflections	90487	13701
<I/σ(I)>	22
Completeness [%]	95.4
Redundancy	6.3

Crystallization Conditions

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