8QKE
PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MH-13)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.020, 54.710, 69.140 |
| Unit cell angles | 69.39, 78.52, 75.02 |
Refinement procedure
| Resolution | 21.650 - 1.504 |
| R-factor | 0.2099 |
| Rwork | 0.209 |
| R-free | 0.22580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.500 | 1.590 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 1.260 | |
| Number of reflections | 104683 | 16065 |
| <I/σ(I)> | 6.88 | |
| Completeness [%] | 94.2 | |
| Redundancy | 3.5 | |
| CC(1/2) | 0.990 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.5 M LiSO4, 15% W/V PEG8000 |
