9Z0D
SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 41
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 | 2023-05-06 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 |
| Unit cell lengths | 58.050, 63.190, 100.911 |
| Unit cell angles | 107.36, 98.07, 98.22 |
Refinement procedure
| Resolution | 47.250 - 1.650 |
| R-factor | 0.2015 |
| Rwork | 0.200 |
| R-free | 0.23830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.996 |
| 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] | 59.590 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.035 | 0.559 |
| Rmeas | 0.049 | 0.791 |
| Rpim | 0.035 | 0.559 |
| Number of reflections | 155548 | 7562 |
| <I/σ(I)> | 13.4 | 1.4 |
| Completeness [%] | 99.5 | 95.3 |
| Redundancy | 3.6 | 3.4 |
| CC(1/2) | 0.995 | 0.691 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 20-24 % PEG-3350, 150-300 mM Magnesium formate 1:1 drop ratio crocrystalisation. 16 mg/mL protein incubated in 10 mM ligand 1 hour before tray set up |
