7BRP

Crystal structure of the 2019-nCoV main protease complexed with Boceprevir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	46.367, 53.551, 113.772
Unit cell angles	90.00, 101.66, 90.00

Refinement procedure

Resolution	27.570 - 1.800
R-factor	0.2169
Rwork	0.216
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f9f
RMSD bond length	0.003
RMSD bond angle	1.253
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	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	50578	5023
<I/σ(I)>	28.4
Completeness [%]	99.5
Redundancy	6
CC(1/2)	0.998	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	20% PEG 5000, 0.1M BIS-TRIS