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 |