7PRR
Structure of the ligand binding domain of the PctD (PA4633) chemoreceptor of Pseudomonas aeruginosa PAO1 in complex with acetylcholine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.288, 102.650, 104.848 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.480 - 1.800 |
| R-factor | 0.1689 |
| Rwork | 0.167 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7prq |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.091 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.19-4092) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.480 | 47.480 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.086 | 0.022 | 1.017 |
| Rmeas | 0.096 | 0.024 | 1.147 |
| Rpim | 0.043 | 0.011 | 0.515 |
| Total number of observations | 280823 | 2414 | 16710 |
| Number of reflections | 62249 | 556 | 3695 |
| <I/σ(I)> | 10.7 | 42.8 | 1.2 |
| Completeness [%] | 99.0 | 95.5 | 99.7 |
| Redundancy | 4.5 | 4.3 | 4.5 |
| CC(1/2) | 0.998 | 0.998 | 0.581 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | COUNTER-DIFFUSION | 4.6 | 293 | 0.2 M Ammonium acetate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% w/v Polyethylene glycol 4,000 |
