3TR4
Structure of an inorganic pyrophosphatase (ppa) from Coxiella burnetii
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4C |
| Synchrotron site | NSLS |
| Beamline | X4C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-05 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9012 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.910, 108.654, 74.664 |
| Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
| Resolution | 29.463 - 2.000 |
| R-factor | 0.1829 |
| Rwork | 0.181 |
| R-free | 0.22560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1faj |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.711 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | SHARP |
| Refinement software | PHENIX (1.7_650) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 5.420 | 2.000 |
| Rmerge | 0.059 | 0.042 | 0.372 |
| Number of reflections | 63170 | ||
| <I/σ(I)> | 11.3 | ||
| Completeness [%] | 97.6 | 95.8 | 79.9 |
| Redundancy | 3.6 | 3.7 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2M potassium nitrate 20% PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
