3R5V
The structure of calcium bound Thermococcus thioreducens inorganic pyrophosphatase at 298K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 298 |
| Detector technology | CCD |
| Collection date | 2010-07-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.092, 95.564, 113.769 |
| Unit cell angles | 90.00, 98.10, 90.00 |
Refinement procedure
| Resolution | 46.235 - 1.650 |
| R-factor | 0.1237 |
| Rwork | 0.122 |
| R-free | 0.16330 |
| Structure solution method | FIXED MODEL |
| Starting model (for MR) | 3i98 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.048 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.680 |
| High resolution limit [Å] | 1.650 | 4.480 | 1.650 |
| Rmerge | 0.055 | 0.046 | 0.390 |
| Number of reflections | 127937 | ||
| <I/σ(I)> | 11.6 | ||
| Completeness [%] | 83.8 | 97.3 | 69.1 |
| Redundancy | 1.7 | 1.9 | 1.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | counter diffusion, free-interface diffusion | 6.5 | 298 | Hepes, MPD, Na acetate, Calcium Chloride, pH 6.5, counter diffusion, free-interface diffusion, temperature 298K |
