9JGS

Crystal structure of SARS main protease in complex with Ibuzatrelvir

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	2024-03-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 1
Unit cell lengths	55.257, 60.489, 67.906
Unit cell angles	92.64, 102.58, 108.67

Refinement procedure

Resolution	32.750 - 2.040
R-factor	0.191800406929
Rwork	0.190
R-free	0.21947
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.913
Data reduction software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.850	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.060	0.316
Number of reflections	50311	3651
<I/σ(I)>	11.2
Completeness [%]	97.9
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1M Hepes pH7.5, 10% PEG8000, 8% Ethylene glycol