7KOL

The crystal structure of Papain-Like Protease of SARS CoV-2 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	114.178, 114.178, 220.531
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.570 - 2.580
R-factor	0.1885
Rwork	0.188
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.010
RMSD bond angle	1.742
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]	45.570	45.570	2.640
High resolution limit [Å]	2.580	7.050	2.580
Rmerge	0.098	0.050	2.526
Rmeas	0.103	0.052	2.648
Rpim	0.029	0.015	0.783
Number of reflections	23181	1288	1128
<I/σ(I)>	6.8		1.04
Completeness [%]	100.0	99.9	99.8
Redundancy	12.4	11.9	11
CC(1/2)	1.000	0.999	0.553

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