7KOK

The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder496 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	113.554, 113.554, 219.682
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.760 - 2.000
R-factor	0.1854
Rwork	0.184
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.009
RMSD bond angle	1.588
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]	41.760	41.760	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.138	0.065	1.719
Rmeas	0.141	0.067	1.784
Rpim	0.030	0.015	0.460
Number of reflections	48260	2620	2339
<I/σ(I)>	6.3
Completeness [%]	99.9	100	99.1
Redundancy	20.6	20.8	14
CC(1/2)	0.996	0.999	0.600

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_Snyder496