4G2G
Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-27 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.514 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 77.365, 77.365, 263.645 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 59.730 - 2.250 |
| R-factor | 0.15121 |
| Rwork | 0.148 |
| R-free | 0.21725 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID 1N40 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.409 |
| Data reduction software | PROTEUM PLUS (PLUS) |
| Data scaling software | PROTEUM PLUS (PLUS) |
| Phasing software | REFMAC (5.6.0117) |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.000 | 2.350 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Number of reflections | 21393 | |
| <I/σ(I)> | 33.9 | 5.9 |
| Completeness [%] | 91.8 | 81.8 |
| Redundancy | 14.6 | 2.2 |
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 |
