3Q5V
The structure of inorganic pyrophosphatase from Thermococcus Thioreducens in complex with magnesium and sulfate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-09-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 114.490, 114.490, 148.600 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.028 - 1.290 |
| R-factor | 0.1219 |
| Rwork | 0.120 |
| R-free | 0.15520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ude |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.351 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.310 |
| High resolution limit [Å] | 1.260 | 2.710 | 1.260 |
| Rmerge | 0.058 | 0.051 | 0.256 |
| Number of reflections | 85157 | ||
| <I/σ(I)> | 27.7 | ||
| Completeness [%] | 84.6 | 99.4 | 14.6 |
| Redundancy | 8.7 | 10.9 | 1.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 298 | Tris, Bicine, NaCl, magnesium sulfate, PEG MME 550, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
