7KRX

The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441 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	114.333, 114.333, 219.573
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.850 - 2.720
R-factor	0.2119
Rwork	0.210
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.010
RMSD bond angle	1.881
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]	49.850	49.850	2.770
High resolution limit [Å]	2.720	7.380	2.720
Rmerge	0.173	0.099	1.844
Rmeas	0.181	0.104	1.945
Rpim	0.052	0.031	0.600
Number of reflections	20038	1115	960
<I/σ(I)>	6.3		0.91
Completeness [%]	100.0	99.7	99.6
Redundancy	12.4	11.7	10
CC(1/2)	1.000	0.993	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1 M MES buffer pH 6.0, 0.2 M zinc acetate, 10% PEG 8000, 4 mM PLP_Snyder441