5LIE
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with imidazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2009-04-07 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.930, 70.050, 233.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.994 - 1.799 |
R-factor | 0.1681 |
Rwork | 0.166 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1oxa |
RMSD bond length | 0.016 |
RMSD bond angle | 1.444 |
Data reduction software | XDS |
Data scaling software | XDS |
Refinement software | PHENIX (1.6_289) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.994 | |
High resolution limit [Å] | 1.799 | 1.799 |
Rmerge | 0.034 | 0.423 |
Number of reflections | 90448 | |
<I/σ(I)> | 13.4 | |
Completeness [%] | 99.6 | |
Redundancy | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 2 M sodium sulphate, 0.1 M Tris pH 6.5 |