8Y4G

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

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	2024-01-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979191
Spacegroup name	P 21 21 21
Unit cell lengths	68.099, 101.499, 104.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.750 - 1.930
R-factor	0.217470331831
Rwork	0.216
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.934
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]	72.880	2.040
High resolution limit [Å]	1.930	1.930
Rmerge	0.151	1.470
Number of reflections	54485	7381
<I/σ(I)>	10.1
Completeness [%]	99.0
Redundancy	10.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20~24%PEG3350,0.12~0.21M sodium sulfate