3DHG
Crystal Structure of Toluene 4-Monoxygenase Hydroxylase
Experimental procedure
| Experimental method | molecular replacement |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 91 |
| Detector technology | CCD |
| Collection date | 2007-11-08 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9273 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.822, 181.481, 89.917 |
| Unit cell angles | 90.00, 107.62, 90.00 |
Refinement procedure
| Resolution | 49.450 - 1.850 |
| R-factor | 0.167 |
| Rwork | 0.164 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.468 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 100.000 | 100.000 | 1.920 |
| High resolution limit [Å] | 1.850 | 3.990 | 1.850 |
| Rmerge | 0.097 | 0.043 | 0.557 |
| Number of reflections | 145120 | ||
| Completeness [%] | 98.6 | 99.7 | 90 |
| Redundancy | 4.3 | 4.6 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 291 | MEPEG 2K, CaCl2, HEPES, AZIDE, pH 7.5, vapor diffusion, temperature 291K |
