8UUV
SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12197
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 | 2023-03-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0332 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 114.212, 114.212, 218.533 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.050 - 3.010 |
R-factor | 0.203 |
Rwork | 0.202 |
R-free | 0.22390 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.480 |
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] | 29.050 | 3.190 |
High resolution limit [Å] | 3.010 | 3.010 |
Number of reflections | 14671 | 2235 |
<I/σ(I)> | 19.1 | |
Completeness [%] | 99.3 | |
Redundancy | 25.5 | |
CC(1/2) | 0.999 | 0.975 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 277 | 0.2M Zinc Acetate, 0.1M BisTris pH 6.4, 8% PEG 8000 |