1N2H
Crystal Structure of a Pantothenate Synthetase from M. tuberculosis in complex with a reaction intermediate, 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 | 2002-05-24 |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.258, 70.861, 81.822 |
Unit cell angles | 90.00, 99.34, 90.00 |
Refinement procedure
Resolution | 19.820 - 2.000 |
R-factor | 0.182 |
Rwork | 0.182 |
R-free | 0.21800 |
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 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.125 | 0.426 |
Number of reflections | 34665 | |
<I/σ(I)> | 10.3 | 2.8 |
Completeness [%] | 94.3 | 91.4 |
Redundancy | 4 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | PEG3000, lithium sulfate, manganese chloride, imidazole, ethanol, glycerol, ATP, sodium D-pantoate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |