8UUU
SARS-Cov-2 papain-like protease (PLpro) with inhibitor Jun12162
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0332 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 115.393, 115.393, 220.691 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.350 - 3.010 |
R-factor | 0.2078 |
Rwork | 0.206 |
R-free | 0.24400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.501 |
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] | 29.350 | 3.190 |
High resolution limit [Å] | 3.010 | 3.010 |
Number of reflections | 15235 | 2404 |
<I/σ(I)> | 17 | 5.1 |
Completeness [%] | 99.7 | |
Redundancy | 25.6 | |
CC(1/2) | 0.998 | 0.954 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 277 | 0.2M Zinc Acetate, 0.1M BisTris pH 5.9, 12% PEG 8000 |