3R5V
The structure of calcium bound Thermococcus thioreducens inorganic pyrophosphatase at 298K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 298 |
Detector technology | CCD |
Collection date | 2010-07-15 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 106.092, 95.564, 113.769 |
Unit cell angles | 90.00, 98.10, 90.00 |
Refinement procedure
Resolution | 46.235 - 1.650 |
R-factor | 0.1237 |
Rwork | 0.122 |
R-free | 0.16330 |
Structure solution method | FIXED MODEL |
Starting model (for MR) | 3i98 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.048 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.680 |
High resolution limit [Å] | 1.650 | 4.480 | 1.650 |
Rmerge | 0.055 | 0.046 | 0.390 |
Number of reflections | 127937 | ||
<I/σ(I)> | 11.6 | ||
Completeness [%] | 83.8 | 97.3 | 69.1 |
Redundancy | 1.7 | 1.9 | 1.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | counter diffusion, free-interface diffusion | 6.5 | 298 | Hepes, MPD, Na acetate, Calcium Chloride, pH 6.5, counter diffusion, free-interface diffusion, temperature 298K |