3O6T
Mycobacterium tuberculosis thioredoxin C C40S mutant in Complex with Quinol Inhibitor PMX464
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2007-09-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.976 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 110.221, 75.095, 65.244 |
| Unit cell angles | 90.00, 107.31, 90.00 |
Refinement procedure
| Resolution | 40.286 - 2.400 |
| R-factor | 0.2019 |
| Rwork | 0.199 |
| R-free | 0.25950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nof |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.192 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASES |
| Refinement software | PHENIX ((phenix.refine: 1.6.2_432)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.720 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.502 | |
| Number of reflections | 22477 | |
| <I/σ(I)> | 2.8 | |
| Completeness [%] | 97.7 | 98.9 |
| Redundancy | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 292 | 0.1M Na MES, pH 6.5, 4% PEG 400, 1.6M Ammonium Sulphate, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
