4FZJ
Pantothenate synthetase in complex with 1,3-DIMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-07-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.290, 70.900, 81.830 |
| Unit cell angles | 90.00, 99.54, 90.00 |
Refinement procedure
| Resolution | 53.260 - 1.630 |
| R-factor | 0.16964 |
| Rwork | 0.167 |
| R-free | 0.20950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.133 |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.260 | 1.720 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.073 | 0.596 |
| Number of reflections | 66694 | |
| <I/σ(I)> | 8.2 | 1.8 |
| Completeness [%] | 98.2 | 98.4 |
| Redundancy | 2.6 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 10-15% PEG3000, 150 mM Li2SO4, 0.1 M imidazole, 2% ethanol, 10% glycerol, 20 mM MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
