2WHW
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 | 2008-04-26 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.182, 109.536, 153.261 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 89.090 - 2.200 |
| R-factor | 0.18 |
| Rwork | 0.177 |
| R-free | 0.25600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c6h |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.021 |
| 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 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.100 | 0.500 |
| Number of reflections | 52386 | |
| <I/σ(I)> | 20.9 | 3.6 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 4.2 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 12% PEG 8000, 0.1 M NA CACODILATE, PH 6.5; 200 MM LI2SO4 |
