5N6Q
Xenobiotic reductase A (XenA) from Pseudomonas putida in complex with 2-phenylacrylic acid
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 | 2015-12-17 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96862 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 57.391, 84.041, 155.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.391 - 2.200 |
| R-factor | 0.1689 |
| Rwork | 0.166 |
| R-free | 0.22540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5cpm |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.939 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((dev_2621: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.990 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.195 | |
| Rpim | 0.118 | 0.592 |
| Number of reflections | 38419 | 3290 |
| <I/σ(I)> | 5.6 | 1.8 |
| Completeness [%] | 98.4 | 98.6 |
| Redundancy | 3.5 | 3.5 |
| CC(1/2) | 0.982 | 0.514 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.2 M sodium iodide, 0.1 M Bis-Tris Propane pH 7.5 and 20% (w/v) PEG 3350 |
