7TQ4

Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 6c

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	C 1 2 1
Unit cell lengths	113.875, 53.867, 45.621
Unit cell angles	90.00, 101.59, 90.00

Refinement procedure

Resolution	34.400 - 2.450
R-factor	0.2168
Rwork	0.213
R-free	0.29630
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 (dev_4336)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.510	48.510	2.550
High resolution limit [Å]	2.450	8.830	2.450
Rmerge	0.098	0.040	0.643
Total number of observations	35501	750	4015
Number of reflections	10065	223	1120
<I/σ(I)>	8.5	23.1	1.8
Completeness [%]	99.7	98.5	100
Redundancy	3.5	3.4	3.6
CC(1/2)	0.996	0.997	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	25 % (w/v) PEG 1500, 100 MMT