6XA9

SARS CoV-2 PLpro in complex with ISG15 C-terminal domain propargylamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 41 21 2
Unit cell lengths	124.172, 124.172, 238.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.280 - 2.900
R-factor	0.2011
Rwork	0.200
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 6WRH & 6FFA
RMSD bond length	0.006
RMSD bond angle	0.939
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.280	3.010
High resolution limit [Å]	2.900	2.900
Rmerge	0.163	2.876
Number of reflections	42170	4344
<I/σ(I)>	10.5
Completeness [%]	100.0	100
Redundancy	13.7	14.2
CC(1/2)	0.998	0.496

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2 M lithium sulfate, 25% PEG3350, 0.1 M Bis-Tris chloride, pH 6.5