8E69

Crystal structure of SARS-CoV-2 3CL protease in complex with a m-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	46.213, 53.766, 113.892
Unit cell angles	90.00, 101.49, 90.00

Refinement procedure

Resolution	45.220 - 2.260
R-factor	0.2
Rwork	0.197
R-free	0.26500
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]	48.440	48.440	2.330
High resolution limit [Å]	2.260	9.030	2.260
Rmerge	0.066	0.027	0.652
Total number of observations	88831	1379	8356
Number of reflections	25931	430	2382
<I/σ(I)>	9.2	22.4	1.8
Completeness [%]	99.5	97.8	98.4
Redundancy	3.4	3.2	3.5
CC(1/2)	0.998	0.999	0.839

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