4X1C
Crystal structure of 4-OT from Pseudomonas putida mt-2 with an enamine adduct on the N-terminal proline at 1.7 Angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-02-22 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.987 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 55.288, 85.129, 170.907 |
| Unit cell angles | 90.00, 96.91, 90.00 |
Refinement procedure
| Resolution | 42.564 - 1.700 |
| R-factor | 0.1974 |
| Rwork | 0.196 |
| R-free | 0.22740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4x19 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.937 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.100 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.041 | |
| Number of reflections | 84590 | |
| <I/σ(I)> | 12.5 | 2.1 |
| Completeness [%] | 97.7 | 95.6 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | Hexaamine cobalt chloride, Bis-Tris Propane, 20% PEG3350, co-crystallised with Acetaldehyde |
