7NBR

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

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	2020-06-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	113.767, 53.370, 45.949
Unit cell angles	90.00, 101.83, 90.00

Refinement procedure

Resolution	34.440 - 2.400
Rwork	0.180
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.008
RMSD bond angle	1.927
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]	48.130	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.093
Rmeas	0.101
Rpim	0.039	0.496
Number of reflections	10684	1563
<I/σ(I)>	15.6
Completeness [%]	99.9	100
Redundancy	6.7	6.5
CC(1/2)	0.999	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.2 M Sodium acetate trihydrate, 0.1 M Sodium cacodylate pH 6.5, 30% PEG 8000