5LI7
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with 1-(3-(1H-imidazol-1-yl)propyl)-3-((3s,5s,7s)-adamantan-1-yl)urea
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 | 2011-01-19 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.250, 69.910, 226.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.310 - 1.580 |
| R-factor | 0.17176 |
| Rwork | 0.170 |
| R-free | 0.20327 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oxa |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.056 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.310 | 1.620 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Rmerge | 0.024 | 0.829 |
| Number of reflections | 122489 | |
| <I/σ(I)> | 20.1 | 2.6 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 7.3 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2M sodium sulphate, 0.1 M Hepes pH 7.5 and 20% PEG 3350 |
