6OF5
The crystal structure of dodecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase
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 |
| Collection date | 2011-03-01 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 126.808, 126.808, 298.211 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.994 - 2.300 |
| R-factor | 0.1813 |
| Rwork | 0.179 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dhl |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.994 | 2.326 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rpim | 0.055 | 0.185 |
| Number of reflections | 121046 | 3633 |
| <I/σ(I)> | 11.6 | 4.5 |
| Completeness [%] | 97.9 | 89.9 |
| Redundancy | 5.6 | 5.6 |
| CC(1/2) | 0.994 | 0.874 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 4 | 291.15 | 2.3 M ammonium sulfate, 0.1 M sodium acetate, pH 4.0 |
