6WRH

The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-28
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 32 2 1
Unit cell lengths	82.403, 82.403, 134.503
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.990 - 1.600
R-factor	0.1255
Rwork	0.123
R-free	0.16430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w9c
RMSD bond length	0.009
RMSD bond angle	1.433
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.990	48.990	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.095	0.054	0.817
Rmeas	0.098	0.056	0.871
Rpim	0.025	0.015	0.293
Number of reflections	69708	3769	3105
<I/σ(I)>	6.8		1.71
Completeness [%]	99.1	99.8	89.5
Redundancy	13.7	14	8.3
CC(1/2)		0.999	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	0.1 M Acetate buffer, 0.8 M NaH2PO4 / 1.2 M K2HPO4