2WI9
Selective oxidation of carbolide C-H bonds by engineered macrolide P450 monooxygenase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2007-07-02 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.254, 109.094, 153.244 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.740 - 2.000 |
| R-factor | 0.189 |
| Rwork | 0.184 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c6h |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.983 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.070 | 0.390 |
| Number of reflections | 68456 | |
| <I/σ(I)> | 21.2 | 2.7 |
| Completeness [%] | 98.2 | 87.7 |
| Redundancy | 87.7 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 15% PEG 4000, 0.1 M TRIS-HCL, PH 7.5; 200 MM MGCL2 |
