7JIW

The crystal structure of Papain-Like Protease of SARS CoV-2 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	113.648, 113.648, 220.574
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.510 - 2.300
R-factor	0.2135
Rwork	0.212
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wzu
RMSD bond length	0.006
RMSD bond angle	1.489
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]	45.510	45.510	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.095	0.038	1.731
Rmeas	0.097	0.039	1.788
Rpim	0.021	0.009	0.428
Number of reflections	32308	1781	1576
<I/σ(I)>	6.3		0.97
Completeness [%]	99.9	100	99
Redundancy	20.9	20.3	14.6
CC(1/2)		1.000	0.605

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