7T45

Structure of SARS-CoV-2 3CL protease in complex with inhibitor 7c

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	2020-08-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	55.389, 98.716, 58.899
Unit cell angles	90.00, 107.93, 90.00

Refinement procedure

Resolution	36.020 - 1.650
R-factor	0.1862
Rwork	0.184
R-free	0.22050
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 (dev_3951)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.360	49.360	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.053	0.031	0.696
Total number of observations	246835	1631	9486
Number of reflections	72006	467	3507
<I/σ(I)>	11.1	31	1.4
Completeness [%]	99.6	99.5	97.8
Redundancy	3.4	3.5	2.7
CC(1/2)	0.998	0.998	0.592

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 3350, 200 mM sodium fluoride