7NBS

Crystal structure of SARS-CoV-2 main protease (Mpro) in complex with the HCV NS3/4A inhibitor telaprevir

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	109.690, 54.625, 48.277
Unit cell angles	90.00, 101.40, 90.00

Refinement procedure

Resolution	48.700 - 1.700
Rwork	0.206
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.009
RMSD bond angle	1.665
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.748	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.073
Rmeas	0.079
Rpim	0.030	0.462
Number of reflections	30908	4476
<I/σ(I)>	15.6	1.8
Completeness [%]	100.0	100
Redundancy	6.7	6.5
CC(1/2)	0.999	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	0.2 M Sodium bromide, 0.1 M Bis-Tris propane pH 7.5, 20% PEG3350