3COZ
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.0 Ang resolution- in complex with sulphonamide inhibitor 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-02-11 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.600, 71.230, 82.020 |
| Unit cell angles | 90.00, 99.56, 90.00 |
Refinement procedure
| Resolution | 47.950 - 2.000 |
| R-factor | 0.17013 |
| Rwork | 0.168 |
| R-free | 0.21826 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3cov |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.391 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CCP4 |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.099 | 0.479 |
| Number of reflections | 37427 | |
| <I/σ(I)> | 8.9 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 4.4 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | final soak solution: 12% PEG3000, 0.1 M imidazole, 4% ethanol, 10% glycerol, 6 mM of inhibitor 4, 3% v/v DMSO, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
