4ENH
Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound
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 | 2011-04-14 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.09717 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 121.130, 121.130, 141.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.570 - 2.500 |
| R-factor | 0.2133 |
| Rwork | 0.210 |
| R-free | 0.27210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q9f |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.185 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 92.129 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.101 | 0.600 |
| Number of reflections | 18625 | |
| <I/σ(I)> | 6.2 | 1.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 290 | Crystals were grown after mixing 1 ul of an ~40 mg/ml P450 solution with 1 ul of precipitant solution (15% PEG 8000, 50 M FLX, 50 mM potassium phosphate, 20% glycerol), pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 290K |
