1XI3
Thiamine phosphate pyrophosphorylase from Pyrococcus furiosus Pfu-1255191-001
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 72.386, 81.210, 152.903 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.086 - 1.700 |
| R-factor | 0.18878 |
| Rwork | 0.188 |
| R-free | 0.21470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g4t |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.367 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (refmac_5.2.0005) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
| Rmerge | 0.098 | 0.074 | 0.281 |
| Total number of observations | 5267 | 4961 | |
| Number of reflections | 50284 | ||
| Completeness [%] | 100.0 | 100 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | modified microbatch | 4.6 | 291 | 30%v/v PEG 2000 MME, 0.2M ammonium sulfate, 0.1M sodium acetate, pH 4.6, modified microbatch, temperature 291KK |
