3MDM
Thioperamide complex of Cytochrome P450 46A1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.830, 85.820, 104.200 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.600 |
| R-factor | 0.182 |
| Rwork | 0.182 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q9f |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.860 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.9) |
| Phasing software | MOLREP |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.242 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.084 | 0.481 |
| Number of reflections | 70320 | |
| <I/σ(I)> | 3.7 | 1.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.1 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 291 | 8% PEG 8000, 20% glycerol, 50 mM KPi, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
