7M8Y

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	115.371, 53.545, 44.719
Unit cell angles	90.00, 103.20, 90.00

Refinement procedure

Resolution	56.160 - 1.750
R-factor	0.1967
Rwork	0.195
R-free	0.22780
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]	56.162	1.860
High resolution limit [Å]	1.750	1.750
Number of reflections	26383	7698
<I/σ(I)>	8.07
Completeness [%]	96.3
Redundancy	2.66
CC(1/2)	0.995	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Imidazole pH 7.0, 20% v/v Jeffamine ED-2001 pH 7.0