7M91

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 25

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	C 1 2 1
Unit cell lengths	97.817, 80.913, 54.546
Unit cell angles	90.00, 116.58, 90.00

Refinement procedure

Resolution	48.780 - 1.950
R-factor	0.1998
Rwork	0.198
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2f
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]	48.781	2.070
High resolution limit [Å]	1.950	1.950
Number of reflections	52936	8279
<I/σ(I)>	10.85
Completeness [%]	96.9
Redundancy	3.32
CC(1/2)	0.986	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Sodium citrate tribasic dihydrate pH 5.0, 10% w/v Polyethylene glycol 6,000