6WTJ

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	2020-04-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	114.970, 53.810, 45.500
Unit cell angles	90.00, 101.74, 90.00

Refinement procedure

Resolution	34.360 - 1.900
R-factor	0.2011
Rwork	0.199
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7m
RMSD bond length	0.009
RMSD bond angle	1.193
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.360	1.950
High resolution limit [Å]	1.900	1.900
Number of reflections	21581	2925
<I/σ(I)>	7.18
Completeness [%]	97.9
Redundancy	3.429
CC(1/2)	0.996	0.250

Crystallization Conditions

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