3N1U
Structure of putative HAD superfamily (subfamily III A) hydrolase from Legionella pneumophila
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-03-28 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9793 |
| Spacegroup name | I 4 |
| Unit cell lengths | 80.907, 80.907, 65.295 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.800 |
| R-factor | 0.178 |
| Rwork | 0.176 |
| R-free | 0.21700 |
| Structure solution method | SAD |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.574 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | HKL2Map |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
| Rmerge | 0.073 | 0.061 | 0.342 |
| Number of reflections | 19515 | ||
| <I/σ(I)> | 16.9 | ||
| Completeness [%] | 99.6 | 97 | 97.1 |
| Redundancy | 11.7 | 11.3 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.1M Sodium Cacodylate pH 6.5, 18% PEG 8k, 0.1M Calcium Acetate, Vapor diffusion, Sitting drop, temperature 298K |
