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 |