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) |
