7LCQ

N-terminal finger stabilizes feline drug GC376 in coronavirus 3CL protease

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	108.270, 82.050, 53.820
Unit cell angles	90.00, 104.12, 90.00

Refinement procedure

Resolution	33.190 - 2.150
R-factor	0.1967
Rwork	0.196
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q6g
RMSD bond length	0.016
RMSD bond angle	1.749
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]	33.190	33.190
High resolution limit [Å]	2.150	2.150
Number of reflections	24292	2322
<I/σ(I)>	14.77
Completeness [%]	96.9
Redundancy	4.5
CC(1/2)	0.999	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	295	7% PEG 8000, 1 mM MES pH 6.0, 1mM DTT, 3% ethylene glycol and 3% DMSO