4G5Y
Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in a ternary complex with ATP and N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE
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 | 2008-11-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.978830 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.260, 71.060, 81.650 |
| Unit cell angles | 90.00, 99.35, 90.00 |
Refinement procedure
| Resolution | 37.570 - 1.800 |
| R-factor | 0.16047 |
| Rwork | 0.158 |
| R-free | 0.20788 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cov |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.388 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.280 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.054 | 0.372 |
| Number of reflections | 50752 | |
| <I/σ(I)> | 15.28 | 3.5 |
| Completeness [%] | 99.6 | 99.3 |
| Redundancy | 4.112 | 4.09 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 11-14% w/v PEG3000, 100 150 mM Li2SO4, 100 mM imidazole, pH 8.0, 2-4% v/v ethanol, 10% v/v glycerol and 20 mM MgCl2., VAPOR DIFFUSION, HANGING DROP, temperature 293K |
