5TY5
Neutron structure from microgravity-grown crystals of Inorganic Pyrophosphatase from Thermococcus theoreducens
Experimental procedure
| Experimental method | LAUE |
| Source type | SPALLATION SOURCE |
| Source details | ORNL Spallation Neutron Source BEAMLINE MANDI |
| Synchrotron site | ORNL Spallation Neutron Source |
| Beamline | MANDI |
| Temperature [K] | 293 |
| Detector technology | AREA DETECTOR |
| Collection date | 2014-11-03 |
| Detector | ORNL ANGER CAMERA |
| Wavelength(s) | 2-4 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 105.930, 95.030, 113.500 |
| Unit cell angles | 90.00, 98.13, 90.00 |
Refinement procedure
| Resolution | 14.780 - 2.300 |
| R-factor | 0.239 |
| Rwork | 0.239 |
| R-free | 0.25200 |
| Starting model (for MR) | 3i98 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.619 |
| Data reduction software | HKL-2000 |
| Data scaling software | LAUENORM |
| Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 14.780 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.181 | 0.235 |
| Rpim | 0.106 | 0.171 |
| Number of reflections | 36592 | 2955 |
| <I/σ(I)> | 7.2 | 3 |
| Completeness [%] | 74.2 | 60.55 |
| Redundancy | 2.63 | 1.88 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | COUNTER-DIFFUSION | 4.7 | 298 | sodium acetate, PEG 8000, calcium chloride, sodium chloride, pyrophosphate |
