7SQE

Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with Jun9-84-3 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	2021-09-18
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	99.744, 112.827, 127.694
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.870 - 2.000
R-factor	0.1754
Rwork	0.174
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.009
RMSD bond angle	1.558
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]	45.870	45.870	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.091	0.044	1.754
Rmeas	0.097	0.047	1.865
Rpim	0.030	0.015	0.626
Number of reflections	96047	5136	4732
<I/σ(I)>	8		1.28
Completeness [%]	98.4	98.4	97.9
Redundancy	9.8	9.7	8.5
CC(1/2)		0.999	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M lithium citrate, 20% PEG3350