9F7P

SARS-CoV-2 papain-like protease (PLpro) C112S 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	2023-07-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979264
Spacegroup name	P 32 2 1
Unit cell lengths	81.076, 81.076, 135.173
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.690 - 1.700
R-factor	0.1658
Rwork	0.165
R-free	0.17950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.056
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.690	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.038	0.929
Rmeas	0.041
Rpim	0.017	0.448
Number of reflections	53912	3052
<I/σ(I)>	27.5	2
Completeness [%]	94.0	100
Redundancy	11	10.1
CC(1/2)	1.000	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	288	1.8 M sodium malonate