7UV5

The crystal structure of Papain-Like Protease of SARS CoV-2, C111S/D286N mutant, in complex with a Lys48-linked di-ubiquitin

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	2022-04-27
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	148.153, 50.094, 71.873
Unit cell angles	90.00, 112.19, 90.00

Refinement procedure

Resolution	36.660 - 1.450
R-factor	0.1385
Rwork	0.136
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rbr
RMSD bond length	0.010
RMSD bond angle	1.519
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]	36.660	36.660	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.075	0.051	1.243
Rmeas	0.083	0.056	1.401
Rpim	0.034	0.023	0.630
Number of reflections	85733	4443	4248
<I/σ(I)>	8		1.14
Completeness [%]	99.4	99.4	99.2
Redundancy	5.4	5.6	4.5
CC(1/2)	0.996	0.997	0.440

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	0.2 M sodium tartrate, 15% PEG3350