7JIV

The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder530 inhibitor

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	2020-06-29
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	I 41 2 2
Unit cell lengths	113.582, 113.582, 220.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.420 - 2.050
R-factor	0.1885
Rwork	0.188
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wzu
RMSD bond length	0.010
RMSD bond angle	1.668
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]	45.420	49.240	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.101	0.040	1.706
Rmeas	0.104	0.041	1.768
Rpim	0.022	0.009	0.444
Number of reflections	45458	2475	2245
<I/σ(I)>	6		1.03
Completeness [%]	99.9	99.8	99.6
Redundancy	21	20.5	15.2
CC(1/2)		1.000	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1 M MES buffer, 0.2 M zinc acetate, 10% PEG 8000, 4 mM PLP_Snyder530