7SGW

Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder630 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-16
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 32 2 1
Unit cell lengths	82.272, 82.272, 134.995
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.050 - 1.950
R-factor	0.1779
Rwork	0.176
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.009
RMSD bond angle	1.545
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]	49.050	49.050	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.126	0.063	1.084
Rmeas	0.132	0.067	1.207
Rpim	0.041	0.021	0.512
Number of reflections	39163	2133	1892
<I/σ(I)>	10		1.09
Completeness [%]	99.8	99.8	97
Redundancy	9.3	9.9	4.9
CC(1/2)	0.996	0.998	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.1 M Bis_tris propane, pH 7.0, 2.5 M ammonium sulfate, 4 mM PLP_Snyder630