8Y4E

Crystal structure of SARS 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 1
Unit cell lengths	55.008, 59.787, 67.836
Unit cell angles	91.95, 102.78, 108.40

Refinement procedure

Resolution	26.820 - 2.040
R-factor	0.239932071284
Rwork	0.238
R-free	0.27394
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ca8
RMSD bond length	0.008
RMSD bond angle	1.026
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]	65.740	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.066	0.318
Number of reflections	49399	3589
<I/σ(I)>	8.9
Completeness [%]	97.6
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M Hepes pH7.5, 15% PEG8000, 10% Ethylene glycol