5CPL
The crystal structure of Xenobiotic reductase A (XenA) from Pseudomonas putida in complex with a nicotinamide mimic (mNH2)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-01-31 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 56.800, 83.820, 155.880 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.020 - 1.570 |
R-factor | 0.1366 |
Rwork | 0.135 |
R-free | 0.15990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2h90 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.291 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev_1977) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.020 | 1.626 |
High resolution limit [Å] | 1.570 | 1.570 |
Rmerge | 0.068 | 0.669 |
Number of reflections | 102314 | |
<I/σ(I)> | 17.41 | 2.91 |
Completeness [%] | 98.0 | 96 |
Redundancy | 6.7 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 0.2 M calcium acetate, 0.1 M sodium cacodylate buffer pH 6.5, 40% v/v PEG 300 (JCSG+ HT96 A10 Molecular Dimensions) |