9PV9

SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 46

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	2023-12-08
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.0001
Spacegroup name	P 65 2 2
Unit cell lengths	78.300, 78.300, 229.868
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.150 - 2.000
R-factor	0.2117
Rwork	0.210
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.052
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]	45.970	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.052	1.006
Rmeas	0.055	1.057
Rpim	0.013	0.235
Number of reflections	29258	2114
<I/σ(I)>	34.7	3.4
Completeness [%]	100.0	100
Redundancy	19.3	20
CC(1/2)	1.000	0.920

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 portein 1:1 drop ratio