9PUJ
SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 17
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-20 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.548, 102.548, 139.948 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.600 - 2.000 |
| R-factor | 0.1989 |
| Rwork | 0.197 |
| R-free | 0.23440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.843 |
| 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] | 29.600 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.095 | 1.390 |
| Rmeas | 0.097 | 1.419 |
| Rpim | 0.020 | 0.286 |
| Number of reflections | 29686 | 2853 |
| <I/σ(I)> | 29.3 | 3.3 |
| Completeness [%] | 99.9 | |
| Redundancy | 24 | |
| CC(1/2) | 0.999 | 0.882 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2 mM sodium citrate and 15-25 % PEG-3350 27.7 mg/mL protein 1:1 drop ratio |
