7XJW

Crystal structure of canine coronavirus main protease in complex with GC376

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2020-08-19
Detector	RAYONIX MX300-HS
Wavelength(s)	0.99984
Spacegroup name	C 1 2 1
Unit cell lengths	156.975, 125.749, 160.418
Unit cell angles	90.00, 97.47, 90.00

Refinement procedure

Resolution	27.820 - 2.750
R-factor	0.21356
Rwork	0.213
R-free	0.23276
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f49
RMSD bond length	0.008
RMSD bond angle	1.319
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.850
High resolution limit [Å]	2.750	2.750
Rmerge	0.062	0.386
Rpim	0.036	0.234
Number of reflections	79392	7891
<I/σ(I)>	20.39
Completeness [%]	99.3	99.7
Redundancy	3.7
CC(1/2)		0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M sodium citrate, 0.1 M Bis Tris propane 7.0, 25 % w/v PEG 3350