3MDR
Tranylcypromine 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 | I 41 |
| Unit cell lengths | 121.190, 121.190, 143.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.000 |
| R-factor | 0.226 |
| Rwork | 0.225 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q9f |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.264 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 92.720 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.068 | 0.532 |
| Total number of observations | 32223 | |
| Number of reflections | 68703 | |
| <I/σ(I)> | 6.7 | 1.3 |
| Completeness [%] | 98.3 | 97.9 |
| Redundancy | 3.6 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 291 | 12% PEG 8000, 20% glycerol, 50 mM KPi, 0.1 M trimethylamine N-oxide, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
