2D09
A Role for Active Site Water Molecules and Hydroxyl Groups of Substrate for Oxygen Activation in Cytochrome P450 158A2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2005-06-23 |
| Detector | BRUKER PROTEUM 225 |
| Wavelength(s) | 0.95 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.000, 70.935, 102.950 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.000 - 1.800 |
| R-factor | 0.245 |
| Rwork | 0.232 |
| R-free | 0.23900 |
| Structure solution method | structure refinement with starting model |
| Starting model (for MR) | 1t93 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.400 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.085 | 0.352 |
| Number of reflections | 35918 | |
| <I/σ(I)> | 2.6 | |
| Completeness [%] | 97.0 | 89.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | PEG 3350, flaviolin, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
