3IW0
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125, C2221 crystal form
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-08-15 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 54.500, 118.900, 145.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.370 - 1.700 |
| R-factor | 0.15595 |
| Rwork | 0.154 |
| R-free | 0.18885 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ivy |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.281 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.800 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.073 | 0.447 |
| Number of reflections | 49511 | |
| <I/σ(I)> | 16.4 | 2.8 |
| Completeness [%] | 99.4 | 99.8 |
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 |
