8YWY

Crystal structure of SARS-Cov-2 main protease E166N 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	2024-01-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	C 1 2 1
Unit cell lengths	113.420, 54.540, 45.500
Unit cell angles	90.00, 101.35, 90.00

Refinement procedure

Resolution	55.600 - 1.950
R-factor	0.200934574699
Rwork	0.199
R-free	0.24644
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.962
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]	55.600	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.096	0.723
Number of reflections	19797	1376
<I/σ(I)>	13.5
Completeness [%]	99.0
Redundancy	5.6

Crystallization Conditions

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