9DNV

SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13308

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	I 41 2 2
Unit cell lengths	113.162, 113.162, 221.321
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.630 - 2.400
R-factor	0.2072
Rwork	0.206
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.542
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.630	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.124	0.979
Rmeas	0.132
Rpim	0.047	0.381
Number of reflections	28538	2940
<I/σ(I)>	13.5	1
Completeness [%]	100.0	100
Redundancy	15	14.6
CC(1/2)	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	277	200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, and 6-20% PEG 8000