7TJ0

Crystal structure of SARS-CoV-2 3CL in complex with inhibitor SL-4-241

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	2020-08-06
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	96.358, 81.391, 54.558
Unit cell angles	90.00, 116.66, 90.00

Refinement procedure

Resolution	48.760 - 2.170
R-factor	0.1712
Rwork	0.166
R-free	0.21730
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]	59.150	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.182	2.053
Number of reflections	26833	1526
<I/σ(I)>	7.3	0.7
Completeness [%]	98.1	79.3
Redundancy	6.8	5.8
CC(1/2)	0.995	0.257

Crystallization Conditions

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