7RBR

The crystal structure of Papain-Like Protease of SARS CoV-2, C111S 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	2021-04-14
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	148.046, 50.136, 71.927
Unit cell angles	90.00, 111.84, 90.00

Refinement procedure

Resolution	47.140 - 1.880
R-factor	0.1888
Rwork	0.187
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh 5e6j
RMSD bond length	0.010
RMSD bond angle	1.588
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]	47.140	47.140	1.910
High resolution limit [Å]	1.880	5.100	1.880
Rmerge	0.106	0.045	0.929
Rmeas	0.127	0.054	1.197
Rpim	0.068	0.030	0.745
Number of reflections	38678	2048	1498
<I/σ(I)>	6.5		1.1
Completeness [%]	96.1	97.5	74.2
Redundancy	3.2	3.3	2.2
CC(1/2)	0.986	0.996	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	280	0.2 M di-sodium tartrate, 20% PEG-3350,