7M90

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 50

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 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	96.807, 82.660, 54.667
Unit cell angles	90.00, 117.53, 90.00

Refinement procedure

Resolution	27.150 - 2.190
R-factor	0.2192
Rwork	0.216
R-free	0.27260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2f
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]	27.150	2.400
High resolution limit [Å]	2.190	2.270
Number of reflections	19273	2779
<I/σ(I)>	4.83
Completeness [%]	97.1
Redundancy	3.05
CC(1/2)	0.995	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M BIS-TRIS pH 6.5, 20% w/v Polyethylene glycol 1,500