3R5U
The structure of manganese bound Thermococcus thioreducens Inorganic pyrophosphatase
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 | 2008-05-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 114.514, 114.514, 148.438 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.710 - 1.920 |
| R-factor | 0.152 |
| Rwork | 0.150 |
| R-free | 0.19600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1twl |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.088 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.990 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.068 | 0.154 |
| Number of reflections | 28786 | |
| <I/σ(I)> | 11 | |
| Completeness [%] | 99.5 | 99.9 |
| Redundancy | 5.8 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 298 | HEPES pH 7.5, Polyethylene glycol 8000, Ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
