5LI8
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with ketoconazole
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 | 2010-01-29 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.976 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.230, 59.660, 69.840 |
| Unit cell angles | 90.00, 93.21, 90.00 |
Refinement procedure
| Resolution | 43.860 - 1.830 |
| R-factor | 0.15736 |
| Rwork | 0.155 |
| R-free | 0.19603 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oxa |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.001 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.860 | 1.880 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.048 | 0.666 |
| Number of reflections | 37754 | |
| <I/σ(I)> | 19.1 | 2.2 |
| Completeness [%] | 92.5 | 59.1 |
| Redundancy | 3.9 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 2 M sodium sulphate, 0.1 M Tris, pH 7.0 |
