5LI6
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with N-isopropyl-N-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-2-(4-nitrophenyl)acetamide
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 PILATUS3 S 6M |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 69.620, 59.660, 118.470 |
| Unit cell angles | 90.00, 98.03, 90.00 |
Refinement procedure
| Resolution | 32.140 - 1.950 |
| R-factor | 0.18851 |
| Rwork | 0.186 |
| R-free | 0.24174 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oxa |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.775 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.140 | 1.990 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.031 | 0.842 |
| Number of reflections | 66993 | |
| <I/σ(I)> | 11.9 | 1.8 |
| Completeness [%] | 99.5 | 96.8 |
| Redundancy | 4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M carboxylic acids, 0.1M imidazole-MES pH 6.5, 30% PEG 8K |
