3Q3L
The neutron crystallographic structure of inorganic pyrophosphatase from Thermococcus thioreducens
Experimental procedure
| Experimental method | LAUE |
| Source type | NUCLEAR REACTOR |
| Source details | LANSCE BEAMLINE PCS |
| Synchrotron site | LANSCE |
| Beamline | PCS |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-07 |
| Detector | LADI-III |
| Wavelength(s) | 1 - 2.5 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.100, 95.510, 113.726 |
| Unit cell angles | 90.00, 98.08, 90.00 |
Refinement procedure
| Resolution | 36.418 - 2.500 |
| R-factor | 0.2233 |
| Rwork | 0.221 |
| R-free | 0.26800 |
| Structure solution method | REFINEMENT AGAINST FIXED MODEL |
| Starting model (for MR) | 3i98 |
| RMSD bond length | 0.099 |
| RMSD bond angle | 2.410 |
| Data reduction software | LAUEGEN |
| Data scaling software | LAUESCALE |
| Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.530 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.146 | 0.177 |
| Number of reflections | 28587 | |
| <I/σ(I)> | 5.4 | |
| Completeness [%] | 73.7 | 58.7 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | counter diffusion, free-interface diffusion | 6.5 | 298 | Calcium Chloride, MPD, pH 6.5, counter diffusion, free-interface diffusion, temperature 298K |
