7M8P

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 23

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	2020-11-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	68.181, 100.606, 104.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.430 - 2.230
R-factor	0.1871
Rwork	0.185
R-free	0.23140
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]	72.482	2.360
High resolution limit [Å]	2.230	2.230
Number of reflections	66570	10150
<I/σ(I)>	10.52
Completeness [%]	97.9
Redundancy	3.117139853
CC(1/2)	0.996	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Succinic acid pH 7.0, 0.1 M BICINE pH 8.5, 30% v/v Polyethylene glycol monomethyl ether 550