7TZJ

SARS CoV-2 PLpro in complex with inhibitor 3k

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	2020-09-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	72.951, 90.632, 99.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.490 - 2.660
R-factor	0.2037
Rwork	0.201
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.004
RMSD bond angle	0.691
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.490	2.758
High resolution limit [Å]	2.660	2.663
Rmerge	0.062	0.608
Rmeas	0.087	0.859
Rpim	0.062
Number of reflections	19532	1917
<I/σ(I)>	7.01	0.88
Completeness [%]	99.8	98.91
Redundancy	2	2
CC(1/2)	0.997	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.46	281	0.117 M Zinc acetate 21.6% PEG 8000 0.1 M bis-tris chloride (pH 5.46)