7L13

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21

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)	0.920106
Spacegroup name	P 21 21 21
Unit cell lengths	67.805, 101.220, 104.037
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.530 - 2.170
R-factor	0.1993
Rwork	0.197
R-free	0.24760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2g
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.530	2.300
High resolution limit [Å]	2.170	2.170
Number of reflections	38761	6031
<I/σ(I)>	16.59
Completeness [%]	99.6
Redundancy	13.583
CC(1/2)	0.999	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M BIS-TRIS propane pH 9.0, 20% v/v Polyethylene glycol monomethyl ether 550