7KOJ

The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 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	113.353, 113.353, 220.106
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.410 - 2.020
R-factor	0.1841
Rwork	0.183
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.009
RMSD bond angle	1.651
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]	45.410	45.410	2.050
High resolution limit [Å]	2.020	5.480	2.020
Rmerge	0.131	0.055	1.741
Rmeas	0.134	0.057	1.809
Rpim	0.029	0.013	0.476
Number of reflections	46835	2546	2298
<I/σ(I)>	6.1		1
Completeness [%]	99.9	99.9	98.5
Redundancy	20	20.7	13
CC(1/2)	1.000	0.999	0.561

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_Snyder494