7TIZ

Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-63

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-07
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	97.433, 81.640, 51.831
Unit cell angles	90.00, 114.50, 90.00

Refinement procedure

Resolution	47.170 - 1.550
R-factor	0.1724
Rwork	0.170
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jsu
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.170	1.510
High resolution limit [Å]	1.490	1.490
Rmerge	0.056	1.682
Number of reflections	59352	2628
<I/σ(I)>	16.7	1.1
Completeness [%]	97.8	87.7
Redundancy	6.8	6.1
CC(1/2)	0.999	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5	277	0.1 M potassium thiocyanate, 0.1 M sodium acetate, pH 5, and 20% (w/v) PEG 8000