7C6S

Crystal structure of the SARS-CoV-2 main protease complexed with Boceprevir

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 PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	97.230, 80.245, 54.484
Unit cell angles	90.00, 116.72, 90.00

Refinement procedure

Resolution	48.670 - 1.600
R-factor	0.2082
Rwork	0.207
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7brp
RMSD bond length	0.006
RMSD bond angle	0.758
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.660
High resolution limit [Å]	1.600	1.600
Number of reflections	49018	4873
<I/σ(I)>	22.3
Completeness [%]	99.9
Redundancy	7.5
CC(1/2)	0.998	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	20% PEG5000,0.1 M BIS-TRIS