7M1Y

The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with ebselen

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	2020-12-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 65 2 2
Unit cell lengths	114.887, 114.887, 252.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.800 - 2.020
R-factor	0.1856
Rwork	0.184
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.010
RMSD bond angle	1.614
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]	49.800	49.800	2.050
High resolution limit [Å]	2.020	5.480	2.020
Rmerge	0.150	0.068	3.052
Rmeas	0.154	0.070	3.153
Rpim	0.035	0.016	0.785
Number of reflections	65358	3638	3220
<I/σ(I)>	5		0.96
Completeness [%]	100.0	99.9	100
Redundancy	18.7	17.7	15.6
CC(1/2)	1.000	0.999	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.1 M Tris-Cl, pH 8.5, 3.5 M sodium formate, 0.1 M sodium iodide, 4 mM ebselen