3COW
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution- in complex with sulphonamide inhibitor 2
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 | 2006-09-26 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.420, 71.240, 81.810 |
| Unit cell angles | 90.00, 99.46, 90.00 |
Refinement procedure
| Resolution | 47.780 - 1.800 |
| R-factor | 0.16233 |
| Rwork | 0.160 |
| R-free | 0.20889 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3cov |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.453 |
| 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 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.070 | 0.357 |
| Number of reflections | 50195 | |
| <I/σ(I)> | 10.9 | |
| Completeness [%] | 99.6 | 99.1 |
| Redundancy | 3.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | final soak solution: 12% PEG3000, 150 mM Li2SO4, 0.1 M imidazole, 2% ethanol, 10% glycerol, 20 mM MgCl2, 2.5 mM of inhibitor 2, 5% v/v DMSO, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
