9WOC

Crystal structure of MERS 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 21 21 21
Unit cell lengths	80.861, 95.460, 97.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.700 - 2.090
R-factor	0.209835294389
Rwork	0.208
R-free	0.24594
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.981
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]	61.700	2.140
High resolution limit [Å]	2.090	2.090
Rmerge	0.200	0.200
Number of reflections	45595	4806
<I/σ(I)>	15.6
Completeness [%]	99.9
Redundancy	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15% v/v 2-Propanol,0.1 M HEPESpH6.5, 20%w/vPolyethyleneglycol 3,350