7PRQ
Structure of the ligand binding domain of the PctD (PA4633) chemoreceptor of Pseudomonas aeruginosa PAO1 in complex with choline.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.138, 104.864, 118.602 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 78.560 - 2.000 |
| R-factor | 0.1775 |
| Rwork | 0.175 |
| R-free | 0.21650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | RaptorX |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.257 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19-4092) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 118.600 | 118.600 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.103 | 0.029 | 1.040 |
| Rmeas | 0.117 | 0.033 | 1.187 |
| Rpim | 0.055 | 0.016 | 0.563 |
| Total number of observations | 214721 | ||
| Number of reflections | 48037 | 629 | 3473 |
| <I/σ(I)> | 10 | ||
| Completeness [%] | 99.8 | 99.4 | 99.7 |
| Redundancy | 4.5 | 3.8 | 4.4 |
| CC(1/2) | 0.997 | 0.999 | 0.617 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | COUNTER-DIFFUSION | 293 | 0.2 M Ammonium acetate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% w/v Polyethylene glycol 4,000 |
