3IOD
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.75 Ang resolution in complex with 5'-deoxy-5'-((3-nitrobenzyl)disulfanyl)-adenosine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.060 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.353, 70.878, 81.637 |
| Unit cell angles | 90.00, 99.74, 90.00 |
Refinement procedure
| Resolution | 30.410 - 1.750 |
| R-factor | 0.17048 |
| Rwork | 0.169 |
| R-free | 0.20657 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cov |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.322 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.850 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.051 | 0.362 |
| Number of reflections | 53233 | |
| <I/σ(I)> | 16.62 | 3.83 |
| Completeness [%] | 96.7 | 94.8 |
| Redundancy | 3.8 | 3.82 |
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 |
