6OFD
The crystal structure of octadecyloxy(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 | 2011-02-28 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 1.0 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 126.174, 126.174, 298.044 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.045 - 2.200 |
R-factor | 0.1574 |
Rwork | 0.155 |
R-free | 0.19940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dhl |
RMSD bond length | 0.008 |
RMSD bond angle | 0.951 |
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] | 20.050 | 2.225 |
High resolution limit [Å] | 2.200 | 2.200 |
Rpim | 0.048 | 0.293 |
Number of reflections | 139709 | 4624 |
<I/σ(I)> | 13.6 | 2.7 |
Completeness [%] | 99.8 | 100 |
Redundancy | 5.2 | 4.5 |
CC(1/2) | 0.997 | 0.763 |
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 |