4AEO
Structure of Xenobiotic Reductase B from Pseudomonas putida in complex with TNT
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.180, 105.320, 106.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.565 - 1.700 |
| R-factor | 0.1752 |
| Rwork | 0.172 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.160 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.600 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.120 | 0.590 |
| Number of reflections | 79931 | |
| <I/σ(I)> | 9.8 | 2.7 |
| Completeness [%] | 95.5 | 93.7 |
| Redundancy | 5.6 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
