9PVI

SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 47

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97625
Spacegroup name	P 65 2 2
Unit cell lengths	79.347, 79.347, 232.837
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.790 - 1.800
R-factor	0.2254
Rwork	0.224
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.953
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.790	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.094	2.308
Rmeas	0.095	2.337
Rpim	0.015	0.366
Number of reflections	41339	2392
<I/σ(I)>	20.2	1.6
Completeness [%]	100.0	100
Redundancy	39.1	40
CC(1/2)	0.999	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	50 mM HEPES pH = 7.0, Tryptone 2-4 % w/v and 10-16 % PEG-3350 12 mg/mL protein 1:1 drop ratio crystallization with weak affinity ligand then back soak with desired ligand for 2 days prior to freezing