3IW2
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with econazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-01 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.632, 86.016, 89.455 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.630 - 2.190 |
| R-factor | 0.16497 |
| Rwork | 0.161 |
| R-free | 0.23745 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3ivy |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.866 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC (5.2.0019) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.300 |
| High resolution limit [Å] | 2.190 | 2.190 |
| Rmerge | 0.098 | |
| Number of reflections | 21805 | |
| <I/σ(I)> | 8.7 | |
| Completeness [%] | 94.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | Crystallization was refined to two different conditions, both consisting of MgCl2 with 0.1 M HEPES (either pH 7.0 or 7.5) and 20% PEG 6000 or 25% PEG 3350, respectively., VAPOR DIFFUSION, SITTING DROP, temperature 277K |
