7SGU

Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder608 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	2020-09-18
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 32 2 1
Unit cell lengths	85.075, 85.075, 132.548
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.570 - 1.790
R-factor	0.1681
Rwork	0.167
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.011
RMSD bond angle	1.584
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.570	42.570	1.820
High resolution limit [Å]	1.790	4.860	1.790
Rmerge	0.111	0.061	1.690
Rmeas	0.117	0.064	1.805
Rpim	0.035	0.019	0.626
Number of reflections	52971	2865	2578
<I/σ(I)>	6.9		1.07
Completeness [%]	100.0	99.8	99.7
Redundancy	10.8	10.7	8.1
CC(1/2)	0.995	0.998	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	0.1 M sodium acetate pH 4.5, 2 M sodium formate, 4 mM PLP_Snyder608