7R3J
Nativ complex of PqsE and RhlR with the synthetic antagonist mBTL
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-20 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 159.256, 159.256, 284.100 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.470 - 3.060 |
| R-factor | 0.27 |
| Rwork | 0.269 |
| R-free | 0.28930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5hiq |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.613 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.470 | 3.326 |
| High resolution limit [Å] | 3.060 | 3.060 |
| Rpim | 0.036 | 0.541 |
| Number of reflections | 25599 | 1830 |
| <I/σ(I)> | 17 | 1.6 |
| Completeness [%] | 95.0 | 74.8 |
| Redundancy | 27.2 | |
| CC(1/2) | 0.999 | 0.591 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M NaAcetate pH 4.90, 0.970 M (NH4)2HPO4, 10 mM TCEP pH7 equal mixture of His6-PqsE and RhlR (10mg/ml) Cryoprotectant: 20% (w/v) glycerol |
