7SGV

Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder630 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	2020-09-23
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 32 2 1
Unit cell lengths	82.982, 82.982, 134.021
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.710 - 2.000
R-factor	0.1819
Rwork	0.181
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.009
RMSD bond angle	1.486
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]	44.710	44.710	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.189	0.121	1.254
Rmeas	0.201	0.128	1.357
Rpim	0.065	0.042	0.503
Number of reflections	36245	1999	1429
<I/σ(I)>	7		1.01
Completeness [%]	99.0	99.9	79.4
Redundancy	8.8	9	6.1
CC(1/2)	0.977	0.993	0.497

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	3 M sodium chloride, 0.1 M Bis_tris buffer, pH 5.5