7RBS

The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with human ISG15

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	2021-06-15
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	153.673, 220.870, 232.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.990 - 2.980
R-factor	0.1971
Rwork	0.195
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yva
RMSD bond length	0.004
RMSD bond angle	1.283
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.990	48.990	3.080
High resolution limit [Å]	2.980	8.210	3.030
Rmerge	0.214	0.060	2.180
Rmeas	0.232	0.065	2.361
Rpim	0.089	0.026	0.900
Number of reflections	78254	4133	3893
<I/σ(I)>	5.3		1.23
Completeness [%]	99.9	99.7	100
Redundancy	6.7	6.4	6.9
CC(1/2)	0.985	0.997	0.364

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.02 M MgCl2, 0.1 M HEPES buffer, 22% poly(acrylicacid sodium salt) 5100