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 |