8YKM

Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with X77

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	2023-04-30
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	67.810, 101.039, 104.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.620 - 1.840
R-factor	0.209345398504
Rwork	0.208
R-free	0.23697
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.881
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]	72.620	1.940
High resolution limit [Å]	1.840	1.840
Rmerge	0.076	0.863
Number of reflections	60848	9063
<I/σ(I)>	16.7
Completeness [%]	96.5
Redundancy	9.9

Crystallization Conditions

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