5TDT
Oxygenated toluene intermediate in toluene 4-monooxygenase (T4moHD) after reaction in the crystal
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 | 2012-08-19 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.98757 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 99.898, 116.253, 181.607 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.475 - 1.818 |
| R-factor | 0.1532 |
| Rwork | 0.153 |
| R-free | 0.18720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dhh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.850 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10pre_2124)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.850 |
| High resolution limit [Å] | 1.818 | 1.818 |
| Rmerge | 0.099 | 0.570 |
| Number of reflections | 169602 | |
| <I/σ(I)> | 9.4 | |
| Completeness [%] | 97.4 | 97.7 |
| Redundancy | 3.5 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 100 mM Bis-Tris pH 6.0, 18% PEG 3350, 200 mM Ammonuium Chloride, 5 mM Toluene |
