7L14

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 26

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]	210
Detector technology	PIXEL
Collection date	2020-11-02
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.920106
Spacegroup name	P 21 21 21
Unit cell lengths	68.111, 100.590, 104.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.540 - 1.800
R-factor	0.1764
Rwork	0.176
R-free	0.20440
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]	29.540	1.750
High resolution limit [Å]	1.659	1.659
Number of reflections	82152	19287
<I/σ(I)>	14.94
Completeness [%]	95.0
Redundancy	11.8
CC(1/2)	0.998	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M BIS-TRIS propane pH 9.0, 8% w/v Polyethylene glycol 20,000