3IHK
Crystal Structure of thiamin pyrophosphokinase from S.mutans, Northeast Structural Genomics Consortium Target SmR83
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4A |
| Synchrotron site | NSLS |
| Beamline | X4A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-04-26 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.97884 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 105.157, 105.157, 121.383 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 3.000 |
| Rwork | 0.203 |
| R-free | 0.24300 |
| Structure solution method | Phenix |
| RMSD bond length | 0.009 |
| RMSD bond angle | 2.082 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 3.110 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.146 | 0.611 |
| Number of reflections | 59849 | |
| <I/σ(I)> | 11.4 | 2.6 |
| Completeness [%] | 99.9 | |
| Redundancy | 4.4 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.1M LiCl, 0.1M Bis-Tris, 18% PEG3350, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
