7C7P

Crystal structure of the SARS-CoV-2 main protease in complex with Telaprevir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978531
Spacegroup name	P 21 21 21
Unit cell lengths	67.907, 98.731, 103.487
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.810 - 1.740
R-factor	0.1762
Rwork	0.174
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3snb
RMSD bond length	0.011
RMSD bond angle	1.748
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.810	1.770
High resolution limit [Å]	1.740	1.740
Rmerge	0.098	1.925
Rpim	0.020	0.390
Number of reflections	71966	3883
<I/σ(I)>	22.8	2.2
Completeness [%]	99.9	100
Redundancy	25.8	24.5
CC(1/2)	1.000	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	13% PEG4000, 0.1 M MES pH6.0