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 |