1N2I
Crystal Structure of Pantothenate Synthetase from M. tuberculosis in complex with a reaction intermediate, pantoyl adenylate, different occupancies of pantoyl adenylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-D |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-06-03 |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.177, 70.803, 81.751 |
| Unit cell angles | 90.00, 99.43, 90.00 |
Refinement procedure
| Resolution | 19.800 - 1.700 |
| R-factor | 0.182 |
| Rwork | 0.182 |
| R-free | 0.20400 |
| Structure solution method | rigid body refinement into new data |
| Starting model (for MR) | 1mop |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.600 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.077 | 0.489 |
| Number of reflections | 58966 | |
| <I/σ(I)> | 23.7 | 2.9 |
| Completeness [%] | 98.8 | 94.1 |
| Redundancy | 7.5 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | PEG3000, lithium sulfate, magnesium chloride, imidazol, ethanol, glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
