3Q14
Toluene 4 monooxygenase HD Complex with p-cresol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-10 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 98.363, 116.023, 180.711 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.703 - 1.750 |
| R-factor | 0.1496 |
| Rwork | 0.148 |
| R-free | 0.17660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.012 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (dev_713) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.720 |
| High resolution limit [Å] | 1.683 | 4.590 | 1.690 |
| Rmerge | 0.071 | 0.037 | 0.481 |
| Number of reflections | 110851 | ||
| <I/σ(I)> | 14.7 | ||
| Completeness [%] | 95.2 | 97.9 | 75.6 |
| Redundancy | 5.7 | 6.8 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 200 mM ammonium chloride, 24% PEG3350, 100 mM Bis-Tris, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
