6GI2
Crystal structure of the ferric enterobactin esterase (pfeE) mutant(S157A) from Pseudomonas aeruginosa in complex with 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 | 2017-04-27 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9686 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.794, 76.602, 129.867 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 65.980 - 1.490 |
R-factor | 0.17439 |
Rwork | 0.173 |
R-free | 0.19895 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6gi0 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.423 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 129.870 | 1.510 |
High resolution limit [Å] | 1.480 | 1.480 |
Rmerge | 0.058 | 0.796 |
Number of reflections | 95776 | 4729 |
<I/σ(I)> | 16.8 | 2.2 |
Completeness [%] | 100.0 | 99.3 |
Redundancy | 7.2 | 7.1 |
CC(1/2) | 0.999 | 0.863 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 294 | PEG MME 2000, Sodium acetate, potassium nitrate |