7SNA

Crystallization of feline coronavirus Mpro with GC376 reveals mechanism of inhibition

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97950
Spacegroup name	C 1 2 1
Unit cell lengths	110.660, 66.740, 79.070
Unit cell angles	90.00, 91.06, 90.00

Refinement procedure

Resolution	45.720 - 2.050
R-factor	0.1763
Rwork	0.174
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.013
RMSD bond angle	1.220
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.720	2.123
High resolution limit [Å]	2.050	2.050
Number of reflections	36262	3598
<I/σ(I)>	15.94
Completeness [%]	99.7
Redundancy	6.7
CC(1/2)	0.999	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M calcium chloride dihydrate, 0.1 M MES, 20% (w/v) PEG 6000, pH 6.0