3Q3M
Toluene 4 monooxygenase HD Complex with Inhibitor 4-Bromobenzoate
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 | 2010-06-07 |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 100.044, 115.718, 181.282 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.087 - 1.748 |
| R-factor | 0.1447 |
| Rwork | 0.143 |
| R-free | 0.17830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.231 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 99.000 | 99.000 | 1.780 |
| High resolution limit [Å] | 1.748 | 4.750 | 1.750 |
| Rmerge | 0.101 | 0.044 | 0.556 |
| Number of reflections | 207654 | ||
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 98.0 | 99.8 | 87.6 |
| Redundancy | 6.4 | 6.8 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 200 mM ammonium chloride, 50 mM bromobenzoate, 21% PEG3350, 100 mM Bis-Tris, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
