8HVU

Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with PF07304814

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	2022-09-03
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.712, 99.236, 59.907
Unit cell angles	90.00, 108.28, 90.00

Refinement procedure

Resolution	56.880 - 2.290
R-factor	0.213655286677
Rwork	0.211
R-free	0.25689
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c2y
RMSD bond length	0.008
RMSD bond angle	1.120
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]	56.880	2.360
High resolution limit [Å]	2.290	2.290
Rmerge	0.104	0.856
Number of reflections	27534	2054
<I/σ(I)>	15.2
Completeness [%]	96.2
Redundancy	6.7

Crystallization Conditions

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