4G1X
Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-24 |
| Detector | CUSTOM-MADE |
| Wavelength(s) | 0.917310 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 77.407, 77.407, 263.954 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.140 - 1.300 |
| R-factor | 0.1631 |
| Rwork | 0.162 |
| R-free | 0.18599 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID 1N40 |
| RMSD bond length | 0.033 |
| RMSD bond angle | 3.749 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC (5.6.0117) |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.700 | 1.370 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Number of reflections | 115362 | |
| <I/σ(I)> | 20.5 | 3.6 |
| Completeness [%] | 99.7 | 98 |
| Redundancy | 8.7 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 2M Ammonium sulphate, 0.1M Sodium cacodylate-HCl, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
