3ST6
Structure of a M. tuberculosis Synthase, MbtI, in Complex with an Isochorismate Analogue Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2011-05-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.104, 115.849, 94.904 |
| Unit cell angles | 90.00, 91.25, 90.00 |
Refinement procedure
| Resolution | 29.360 - 1.750 |
| R-factor | 0.2188 |
| Rwork | 0.217 |
| R-free | 0.24300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g5f |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.360 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 243093 | |
| <I/σ(I)> | 1 | |
| Completeness [%] | 97.4 | 94.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.7 | 278 | 17% PEG 6000, malic acid/KOH, pH 5.7, VAPOR DIFFUSION, SITTING DROP, temperature 278K |
