8UUH
SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12199
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-07-07 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.92 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 114.713, 114.713, 218.719 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.670 - 2.800 |
R-factor | 0.2285 |
Rwork | 0.227 |
R-free | 0.26230 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.530 |
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] | 101.590 | 2.950 |
High resolution limit [Å] | 2.800 | 2.800 |
Number of reflections | 18424 | 2643 |
<I/σ(I)> | 9.5 | |
Completeness [%] | 100.0 | |
Redundancy | 26.7 | |
CC(1/2) | 0.997 | 0.581 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 0.2M Zinc Acetate, 0.1M Bis Tris pH 6.0, 10% PEG 8000 |