7M8O

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 19

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	67.841, 101.922, 103.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.500 - 2.440
R-factor	0.2153
Rwork	0.211
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2g
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.503	2.580
High resolution limit [Å]	2.440	2.440
Number of reflections	27491	4268
<I/σ(I)>	11.93
Completeness [%]	99.5
Redundancy	13.37499545
CC(1/2)	0.997	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M MES monohydrate pH 6.0, 22% v/v Polyethylene glycol 400