8Y4D

Crystal structure of SARS-Cov-2 main protease 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	101.340, 104.690, 67.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.500 - 1.910
R-factor	0.23173229823
Rwork	0.230
R-free	0.26045
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.154
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]	30.250	1.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.089	0.915
Number of reflections	56328	3781
<I/σ(I)>	17.7
Completeness [%]	99.2
Redundancy	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M HEPES 7.5, 20% PEG 10000