7TQ2

Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 1c

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	2021-02-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	45.593, 54.614, 114.321
Unit cell angles	90.00, 101.04, 90.00

Refinement procedure

Resolution	38.790 - 2.300
R-factor	0.185
Rwork	0.181
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20_4474)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.110	49.110	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.112	0.054	0.609
Total number of observations	86865	1513	8800
Number of reflections	24770	454	2421
<I/σ(I)>	7.3	15.1	2.2
Completeness [%]	99.9	99.1	99.8
Redundancy	3.5	3.3	3.6
CC(1/2)	0.994	0.995	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	8% (w/v) PEG 8000, 100 mM sodium citrate