7L12

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14

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	115.918, 54.020, 44.516
Unit cell angles	90.00, 101.26, 90.00

Refinement procedure

Resolution	56.840 - 1.800
R-factor	0.194
Rwork	0.191
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.844	1.910
High resolution limit [Å]	1.800	1.800
Number of reflections	47079	7310
<I/σ(I)>	8.27
Completeness [%]	95.2
Redundancy	2.635
CC(1/2)	0.989	0.646

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.10% w/v n-Octyl-b-D-glucoside, 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 22% w/v Polyethylene glycol 3,350