3IOE
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.95 Ang resolution in complex with 5'-deoxy-5'-((R)-3,4-dihydroxybutylthio)-adenosine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX14.1 |
| Synchrotron site | SRS |
| Beamline | PX14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-12-10 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.488 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.382, 71.259, 81.871 |
| Unit cell angles | 90.00, 99.35, 90.00 |
Refinement procedure
| Resolution | 33.840 - 1.950 |
| R-factor | 0.16754 |
| Rwork | 0.164 |
| R-free | 0.22974 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cov |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.539 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.065 | 0.388 |
| Number of reflections | 37247 | |
| <I/σ(I)> | 10.84 | 2.5 |
| Completeness [%] | 92.5 | 94.5 |
| Redundancy | 2.38 | 2.24 |
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 |
