6WTK

Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	113.350, 53.030, 45.230
Unit cell angles	90.00, 102.03, 90.00

Refinement procedure

Resolution	34.040 - 2.000
R-factor	0.2081
Rwork	0.206
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7m
RMSD bond length	0.009
RMSD bond angle	1.058
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.040	2.090
High resolution limit [Å]	2.000	2.000
Number of reflections	34459	34459
<I/σ(I)>	5.6
Completeness [%]	96.0	96
Redundancy	3.34
CC(1/2)	0.992	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	0.2 M Sodium chloride 0.1 M HEPES pH 7.0 20 % w/v PEG 6000.