6XAA

SARS CoV-2 PLpro in complex with ubiquitin 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	2020-05-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	64.988, 144.413, 49.597
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.300 - 2.700
R-factor	0.2146
Rwork	0.210
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 6WRH & 5OHK
RMSD bond length	0.002
RMSD bond angle	0.663
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]	48.300	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.152	1.054
Number of reflections	13062	1724
<I/σ(I)>	6.8
Completeness [%]	98.1	98.9
Redundancy	4.6	4.7
CC(1/2)	0.991	0.508

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	30% PEG4000, 0.2 M sodium acetate, 0.1 M Tris chloride, pH 8.5