9INL

Crystal structure of SARS-Cov-2 main protease E166R 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	2024-04-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 1
Unit cell lengths	55.319, 60.522, 63.152
Unit cell angles	80.49, 67.91, 70.40

Refinement procedure

Resolution	56.960 - 2.040
R-factor	0.211321016228
Rwork	0.209
R-free	0.25577
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.925
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]	58.460	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.115	0.619
Number of reflections	44405	3256
<I/σ(I)>	5.7
Completeness [%]	97.6
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1M HEPES pH6.5, 10% isopropanol, 22% PEG3350