1N2O
Crystal Structure of Pantothenate Synthetase from M. tuberculosis, low occupancy of beta-alanine at the pantoate binding sites
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-D |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-04-15 |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 69.747, 98.648, 82.102 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.820 - 2.100 |
| R-factor | 0.202 |
| Rwork | 0.202 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mop |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.500 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.081 | 0.597 |
| Number of reflections | 33810 | |
| <I/σ(I)> | 25.3 | 3.9 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 7.7 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | PEG3000, magnesium chloride, imidazole, ethanol, beta-alanine, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
