3MDV
Clotrimazole 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 | 121.610, 121.610, 144.610 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.400 |
| R-factor | 0.21 |
| Rwork | 0.209 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q9f |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.336 |
| 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] | 93.074 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.104 | 0.396 |
| Number of reflections | 39099 | |
| <I/σ(I)> | 4.6 | 1.9 |
| Completeness [%] | 95.3 | 97.2 |
| Redundancy | 4.9 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 291 | 14% PEG 8000, 20% glycerol, 50 mM KPi, pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
