3MDT
Voriconazole 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 | 2009-07-31 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | I 41 |
| Unit cell lengths | 121.600, 121.600, 143.830 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 92.860 - 2.300 |
| R-factor | 0.232 |
| Rwork | 0.229 |
| R-free | 0.28700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q9f |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.854 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.15) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 92.860 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.065 | 0.392 |
| Number of reflections | 45803 | |
| <I/σ(I)> | 5 | 1.9 |
| Completeness [%] | 99.0 | 99 |
| Redundancy | 3.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 291 | 8% PEG 8000, 20% glycerol, 50 mM KPi, 0.03% undecylmaltoside, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
