9F7U

SARS-CoV-2 papain-like protease (PLpro) C112S-K191D-Q222D-K229R-Q230R-C271S 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 PILATUS 6M
Wavelength(s)	0.979264
Spacegroup name	P 32 2 1
Unit cell lengths	81.061, 81.061, 134.686
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.640 - 1.600
R-factor	0.1516
Rwork	0.150
R-free	0.17560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.007
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]	19.640	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.047	1.033
Rmeas	0.050	1.000
Rpim	0.017	0.397
Total number of observations	562012
Number of reflections	68180	3349
<I/σ(I)>	20
Completeness [%]	99.9
Redundancy	8.2	7.7
CC(1/2)	0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	288	1.6 M sodium malonate