3Q2A
Toluene 4 monooxygenase HD complex with inhibitor p-aminobenzoate
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 | 2010-01-01 |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 98.973, 115.437, 180.997 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.217 - 1.990 |
| R-factor | 0.1434 |
| Rwork | 0.141 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.000 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (dev_609) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.920 |
| High resolution limit [Å] | 1.850 | 3.980 | 1.850 |
| Rmerge | 0.070 | 0.039 | 0.393 |
| Number of reflections | 78868 | ||
| <I/σ(I)> | 11.7 | ||
| Completeness [%] | 89.3 | 99.5 | 55.2 |
| Redundancy | 6.6 | 7.2 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 200 mM ammonium chloride, 200 mM p-aminobenzoate, 22% PEG3350, 100 mM Bis-Tris, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
