9WOA

Crystal structure of SARS-Cov-2 main protease E166V mutant in complex with Telaprevir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	68.160, 102.616, 103.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.220 - 2.080
R-factor	0.208179846234
Rwork	0.206
R-free	0.24589
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.985
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.220	2.130
High resolution limit [Å]	2.080	2.080
Rmerge	0.200	0.200
Number of reflections	43855	4811
<I/σ(I)>	17
Completeness [%]	97.7
Redundancy	12.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.25 M Sodium sulfate decahydrate, 20% w/v Polyethylene glycol 3,350