4J14
Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole 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 | 2011-01-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.09717 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 121.640, 121.640, 143.390 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 92.780 - 2.500 |
| R-factor | 0.21588 |
| Rwork | 0.213 |
| R-free | 0.26260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4enh |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.381 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 92.780 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.110 | 0.535 |
| Number of reflections | 17993 | |
| <I/σ(I)> | 5.8 | 0.535 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7.1 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 290 | 15% PEG 8000, 50 mM posaconazole, 50 mM potassium phosphate, 20% glycerol, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 290.K |
