7TIV

Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB48

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	2020-06-08
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	96.394, 81.460, 54.639
Unit cell angles	90.00, 116.50, 90.00

Refinement procedure

Resolution	48.900 - 2.080
R-factor	0.1798
Rwork	0.176
R-free	0.21570
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]	59.230	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.256	2.347
Number of reflections	30383	1617
<I/σ(I)>	9	0.7
Completeness [%]	98.5
Redundancy	6.9
CC(1/2)	0.994	0.432

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