5NC4
Crystal structure of the ferric enterobactin receptor (PfeA) in complex with protochelin from Pseudomonas aeruginosa
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-28 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 86.751, 157.352, 78.108 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 78.680 - 2.800 |
| R-factor | 0.22026 |
| Rwork | 0.218 |
| R-free | 0.26326 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5M9K |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.406 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 157.350 | 2.813 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.054 | 0.695 |
| Number of reflections | 26955 | 245 |
| <I/σ(I)> | 19.5 | 2.3 |
| Completeness [%] | 100.0 | 97.6 |
| Redundancy | 7.2 | 7.7 |
| CC(1/2) | 0.999 | 0.867 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 294 | PEG 8000, ADA, Magnesium acetate |
