8E68

Crystal structure of SARS-CoV-2 3CL protease in complex with a p-fluorodimethyl oxybenzene inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	291
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	55.551, 98.655, 59.513
Unit cell angles	90.00, 108.34, 90.00

Refinement procedure

Resolution	36.020 - 1.600
R-factor	0.184
Rwork	0.182
R-free	0.21700
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]	49.330	49.330	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.074	0.051	1.188
Total number of observations	528003	3460	27068
Number of reflections	79987	516	3948
<I/σ(I)>	12	34.9	1.8
Completeness [%]	99.8	99	100
Redundancy	6.6	6.7	6.9
CC(1/2)	0.998	0.991	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	20 % (w/v) PEG 3350, 100 mM Bis-Tris propane, 20 mM sodium/potassium phosphate