6XG3

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	295
Detector technology	PIXEL
Collection date	2020-05-26
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 32 2 1
Unit cell lengths	82.439, 82.439, 135.713
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.230 - 2.480
R-factor	0.1535
Rwork	0.151
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.010
RMSD bond angle	1.578
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.230	49.230	2.540
High resolution limit [Å]	2.480	6.780	2.500
Rmerge	0.167	0.068	1.607
Rmeas	0.176	0.072	1.707
Rpim	0.056	0.024	0.570
Number of reflections	19357	1079	942
<I/σ(I)>	3.7		1.4
Completeness [%]	100.0	99.8	100
Redundancy	9.8	9.1	8.9
CC(1/2)		0.997	0.514

Crystallization Conditions

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