7N44

Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13)

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	2021-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	116.895, 53.309, 44.911
Unit cell angles	90.00, 101.89, 90.00

Refinement procedure

Resolution	57.190 - 1.940
R-factor	0.188
Rwork	0.186
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.190	2.060
High resolution limit [Å]	1.940	1.941
Number of reflections	37866	5829
<I/σ(I)>	12.79
Completeness [%]	96.7
Redundancy	3.55536482953
CC(1/2)	0.997	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.15 M DL-malic acid, pH 7.0, 0.1 M imidazole, pH 7.0, 22% v/v PEG550 MME