9WOB

Crystal structure of SARS-Cov main protease 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 1
Unit cell lengths	55.726, 60.596, 68.244
Unit cell angles	92.04, 102.64, 108.75

Refinement procedure

Resolution	36.420 - 2.020
R-factor	0.222466727431
Rwork	0.221
R-free	0.24959
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.989
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.420	2.130
High resolution limit [Å]	2.020	2.020
Rmerge	0.200	0.200
Number of reflections	52549	4609
<I/σ(I)>	7.3
Completeness [%]	97.0
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10% v/v 2-Propanol,0.1 M HEPESpH6.5, 20%w/vPolyethyleneglycol 3,350