3BFJ
Crystal structure analysis of 1,3-propanediol oxidoreductase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-10-04 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.939 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 91.937, 226.611, 232.627 |
| Unit cell angles | 90.00, 92.91, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.700 |
| R-factor | 0.20534 |
| Rwork | 0.203 |
| R-free | 0.25094 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.175 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.790 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.061 | 0.341 |
| Number of reflections | 253221 | |
| <I/σ(I)> | 5.7 | 1.3 |
| Completeness [%] | 97.7 | 89.5 |
| Redundancy | 1.9 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 12% PEG 20K, 0.1 M MES, PH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
