7L11

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5

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	2020-09-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	67.888, 101.192, 103.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.460 - 1.800
R-factor	0.2058
Rwork	0.205
R-free	0.23160
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]	103.820	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.092
Number of reflections	67019	20347
<I/σ(I)>	16.17
Completeness [%]	99.2
Redundancy	6.894
CC(1/2)	0.999	0.938

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