9PV6
SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 37
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-10-09 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 78.405, 78.405, 231.561 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.980 - 1.450 |
| R-factor | 0.1658 |
| Rwork | 0.164 |
| R-free | 0.20220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.897 |
| 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] | 50.980 | 1.470 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.063 | 2.826 |
| Rmeas | 0.087 | 2.864 |
| Rpim | 0.014 | 0.460 |
| Number of reflections | 75599 | 3649 |
| <I/σ(I)> | 23 | 1.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 39.3 | 38.6 |
| CC(1/2) | 1.000 | 0.741 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 50 mM HEPES pH = 7.0, Tryptone 2-4 % w/v and 10-16 % PEG-3350 12 mg/mL protein 1:1 drop ratio |
