9F7S

SARS-CoV-2 papain-like protease (PLpro) C112S-K191D-K229R mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979264
Spacegroup name	P 32 2 1
Unit cell lengths	81.819, 81.819, 135.647
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.790 - 1.800
R-factor	0.1611
Rwork	0.160
R-free	0.18390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.394
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]	19.790	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.088	1.009
Rmeas	0.094	1.000
Rpim	0.031	0.426
Total number of observations	432724
Number of reflections	49360	2865
<I/σ(I)>	13.9
Completeness [%]	99.9
Redundancy	8.8	6.4
CC(1/2)	0.999	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	288	1.4 M sodium malonate, 5% PEG300