3IW1
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with androstenedione
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 | 59.826, 85.741, 89.489 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.750 - 2.000 |
| R-factor | 0.16341 |
| Rwork | 0.161 |
| R-free | 0.21477 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3ivy |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.536 |
| 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 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.089 | 0.323 |
| Number of reflections | 30031 | |
| <I/σ(I)> | 11.4 | 3.5 |
| Completeness [%] | 99.0 | 87.5 |
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 |
