6H7F
Crystal structure of BauA, the Ferric preacinetobactin receptor from Acinetobacter baumannii in complex with Fe3+-Preacinetobactin-acinetobactin
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 | 2016-07-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 179.640, 220.650, 101.140 |
| Unit cell angles | 90.00, 99.09, 90.00 |
Refinement procedure
| Resolution | 49.930 - 2.260 |
| R-factor | 0.18795 |
| Rwork | 0.186 |
| R-free | 0.21689 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6h7v |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.958 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.930 | 2.300 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Rmerge | 0.108 | 0.844 |
| Number of reflections | 180631 | 9050 |
| <I/σ(I)> | 9.2 | 1.6 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.8 | 3.8 |
| CC(1/2) | 0.995 | 0.527 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 294 | PEG 8000, Hepes, KCl, ethylene glycol |
