3EF6
Crystal structure of Toluene 2,3-Dioxygenase Reductase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-02-21 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 77.128, 77.128, 156.372 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.800 |
| R-factor | 0.205 |
| Rwork | 0.203 |
| R-free | 0.24300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | : 1D7Y including all side chains |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.521 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK (9.1L) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.860 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.076 | 0.386 |
| Total number of observations | 29700 | |
| Number of reflections | 44352 | |
| <I/σ(I)> | 4 | |
| Completeness [%] | 99.0 | 96.4 |
| Redundancy | 9.24 | 7.04 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 286 | 0.1 M Tris pH 8.5, 1.5 M (NH)4SO 2 and 12% (v/v) glycerol, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 286K |
