9F7T

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

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	2022-10-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	I 41 2 2
Unit cell lengths	140.637, 140.637, 141.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.950 - 2.050
R-factor	0.2115
Rwork	0.210
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.625
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]	19.950	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.074	0.722
Rmeas	0.077	0.754
Rpim	0.020	0.207
Total number of observations	478003	36665
Number of reflections	41567	3282
<I/σ(I)>	15.1	2.4
Completeness [%]	93.9
Redundancy	11.5	11.2
CC(1/2)	0.999	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	288	4M sodium chloride, 0.1M TRIS