1N2J
Crystal Structure of a Pantothenate Synthetase from M. tuberculosis in complex with pantoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-D |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2002-05-22 |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.050, 70.692, 81.586 |
Unit cell angles | 90.00, 99.10, 90.00 |
Refinement procedure
Resolution | 19.740 - 1.800 |
R-factor | 0.193 |
Rwork | 0.193 |
R-free | 0.22500 |
Structure solution method | rigid body refinement into new data |
Starting model (for MR) | 1mop |
RMSD bond length | 0.013 |
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 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.086 | 0.374 |
Number of reflections | 48904 | |
<I/σ(I)> | 14.9 | 2.4 |
Completeness [%] | 97.7 | 97.7 |
Redundancy | 4 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | PEG3000, lithium sulfate, magnesium chloride, imidazole, ethanol, glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |