7M8N

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9201
Spacegroup name	P 21 21 21
Unit cell lengths	67.306, 100.947, 104.137
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.500 - 1.960
R-factor	0.198
Rwork	0.197
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2g
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.582	2.070
High resolution limit [Å]	1.960	1.960
Number of reflections	51467	8096
<I/σ(I)>	6.24
Completeness [%]	98.3
Redundancy	3.07
CC(1/2)	0.991	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M BIS-TRIS pH 6.5, 25% v/v Polyethylene glycol 300