7TIA

Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-14

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	2020-09-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	97.551, 81.778, 51.876
Unit cell angles	90.00, 114.61, 90.00

Refinement procedure

Resolution	47.170 - 1.640
R-factor	0.1744
Rwork	0.173
R-free	0.19050
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	1.590
High resolution limit [Å]	1.570	1.570
Rmerge	0.055	1.704
Number of reflections	50967	2319
<I/σ(I)>	15.5	1.1
Completeness [%]	98.1
Redundancy	6.9
CC(1/2)	0.999	0.565

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