5NR2
Crystal structure of the ferric enterobactin receptor (PfeA) from Pseudomonas aeruginosa in complex with azotochelin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-06 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 86.640, 158.080, 78.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 86.640 - 2.780 |
| R-factor | 0.22558 |
| Rwork | 0.224 |
| R-free | 0.26025 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1m9k |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.379 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 86.640 | 2.850 |
| High resolution limit [Å] | 2.780 | 2.780 |
| Rmerge | 0.048 | 1.057 |
| Number of reflections | 28035 | 2036 |
| <I/σ(I)> | 20.8 | 1.8 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 7.3 | 7.3 |
| CC(1/2) | 0.999 | 0.677 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 293 | PEG 8000, ADA, Magnesium acetate |
