3Q3O
Toluene 4 monooxygenase HD complex with phenol
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 | C 2 2 21 |
| Unit cell lengths | 98.698, 116.393, 180.789 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.659 - 1.950 |
| R-factor | 0.1521 |
| Rwork | 0.150 |
| R-free | 0.19200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.993 |
| 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] | 50.000 | 50.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
| Rmerge | 0.050 | 0.025 | 0.318 |
| Number of reflections | 77602 | ||
| <I/σ(I)> | 13.1 | ||
| Completeness [%] | 94.1 | 99 | 67.5 |
| Redundancy | 4.5 | 4.6 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 200 mM ammonium chloride, 50 mM phenol, 20% PEG3350, 100 mM Bis-Tris, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
