7COM

Crystal structure of the SARS-CoV-2 main protease in complex with Boceprevir (space group P212121)

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)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	67.761, 99.426, 103.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.850 - 2.250
R-factor	0.2001
Rwork	0.198
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c7p
RMSD bond length	0.008
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.850	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.177	1.423
Rpim	0.048	0.405
Number of reflections	33972	3097
<I/σ(I)>	11.7	2.1
Completeness [%]	99.9
Redundancy	14.2
CC(1/2)	0.997	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	21% (v/v) PEG 4000; 20% (v/v) PEG400; 0.1 M MES pH6.5;