3IVY
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125, p212121 crystal form
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-05-01 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.030, 86.020, 89.630 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.223 - 1.352 |
R-factor | 0.1608 |
Rwork | 0.159 |
R-free | 0.20370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cpt |
RMSD bond length | 0.033 |
RMSD bond angle | 2.528 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.380 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.067 | 0.382 |
Number of reflections | 99798 | |
<I/σ(I)> | 17.2 | 2 |
Completeness [%] | 98.0 | 90 |
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 |