6GI5
Crystal structure of the ferric enterobactin esterase (PfeE) from Pseudomonas aeruginosa in complex with the tris-catechol vector
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 | 2017-01-16 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96862 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 126.612, 126.612, 293.711 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 89.530 - 3.110 |
| R-factor | 0.24379 |
| Rwork | 0.242 |
| R-free | 0.28496 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.112 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 89.530 | 3.160 |
| High resolution limit [Å] | 3.110 | 3.110 |
| Rmerge | 0.193 | 1.046 |
| Number of reflections | 21976 | 1037 |
| <I/σ(I)> | 12.2 | 2.9 |
| Completeness [%] | 100.0 | 97.01 |
| Redundancy | 25.2 | 25.85 |
| CC(1/2) | 0.998 | 0.373 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 294 | PEG MME 2000, Sodium acetate, potassium nitrat |
