7L10

CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4

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	2020-08-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	97.220, 80.869, 54.510
Unit cell angles	90.00, 116.64, 90.00

Refinement procedure

Resolution	29.630 - 1.630
R-factor	0.2255
Rwork	0.224
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2f
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.631	1.730
High resolution limit [Å]	1.630	1.630
Rmeas	0.106	0.734
Number of reflections	45297	6901
<I/σ(I)>	7.16	1.25
Completeness [%]	96.6
Redundancy	2.349
CC(1/2)	0.993	0.694

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