3AAQ
Crystal structure of Lp1NTPDase from Legionella pneumophila in complex with the inhibitor ARL 67156
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 101.479, 101.479, 74.867 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.440 - 2.000 |
| R-factor | 0.18659 |
| Rwork | 0.185 |
| R-free | 0.22420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3aap |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.479 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.089 | 0.382 |
| Number of reflections | 30076 | |
| <I/σ(I)> | 21.2 | 2.6 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 4.2 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 294 | 20-24%(w/v) PEG 3350, 0.2M Na Formate, 0.1M Bis-Tris propane pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
