3S4Y
Crystal structure of human thiamin pyrophosphokinase 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-05-16 |
| Detector | RIGAKU RAXIS |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 93.700, 97.390, 63.650 |
| Unit cell angles | 90.00, 113.08, 90.00 |
Refinement procedure
| Resolution | 29.587 - 1.800 |
| R-factor | 0.174 |
| Rwork | 0.172 |
| R-free | 0.20340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.292 |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.587 | 1.850 | |
| High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
| Rmerge | 0.042 | 0.015 | 0.479 |
| Number of reflections | 48623 | 559 | 3578 |
| <I/σ(I)> | 45.23 | 148.5 | 6.3 |
| Completeness [%] | 99.8 | 97 | 99.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 25% peg-3350, 0.2M ammonium sulfate, 0.1M sodium cacodylate. 0.02M ATP, 0.004M magnesium chloride were added to the protein stock solution, pH 5.5, vapor diffusion, sitting drop, temperature 293K |
