9F7Y

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	2023-04-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.282703
Spacegroup name	P 32 2 1
Unit cell lengths	81.465, 81.465, 134.931
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.690 - 1.800
R-factor	0.1658
Rwork	0.165
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.861
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]	19.690	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.063	0.931
Rmeas	0.066	0.975
Rpim	0.019	0.286
Total number of observations	586914	32373
Number of reflections	48714	2862
<I/σ(I)>	20.4	2.4
Completeness [%]	99.9
Redundancy	12	11.3
CC(1/2)	1.000	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	288	1.4 M sodium malonate, 0.1 M sodium succinate