8BRN
Crystal structure of red kidney bean purple acid phosphatase in complex with an alpha-aminonaphthylmethylphosphonic acid inhibitor
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 | 2012-02-07 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 125.859, 125.859, 298.339 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.960 - 2.000 |
| R-factor | 0.1593 |
| Rwork | 0.157 |
| R-free | 0.20620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.919 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.960 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 182773 | 5833 |
| <I/σ(I)> | 9.7 | |
| Completeness [%] | 99.0 | 96.3 |
| Redundancy | 4.9 | 3.9 |
| CC(1/2) | 0.988 | 0.489 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 291 | 2.3 M ammonium sulfate, 0.1 M sodium acetate, pH 4.0 |
