5TDS
Toluene bound in the resting active site of toluene 4-monooxygenase (T4moH)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-12-11 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.98757 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 169.386, 176.906, 55.944 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.782 - 1.719 |
| R-factor | 0.1305 |
| Rwork | 0.130 |
| R-free | 0.17310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dhg |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.983 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_1839) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.750 |
| High resolution limit [Å] | 1.719 | 1.720 |
| Rmerge | 0.082 | |
| Number of reflections | 177282 | |
| <I/σ(I)> | 3.22 | |
| Completeness [%] | 99.1 | 97.3 |
| Redundancy | 6.2 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 100 mM MOPS/HEPES pH 7.5, 100 mM MgCl2, 10% PEG 4000 |
