7TQ3

Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 5c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	55.250, 98.851, 58.576
Unit cell angles	90.00, 107.61, 90.00

Refinement procedure

Resolution	37.010 - 2.000
R-factor	0.1853
Rwork	0.182
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20_4474)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.610	48.610	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.059	0.022	0.769
Total number of observations	138606	1596	10921
Number of reflections	40112	477	3026
<I/σ(I)>	12.2	40.2	1.9
Completeness [%]	98.9	97.8	99.7
Redundancy	3.5	3.3	3.6
CC(1/2)	0.999	0.999	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20% (w/v) PEG 6000, 100 mM Hepes, 200 mM lithium chloride