6AU0
Crystal structure of PPK2 (Class III) in complex with bisphosphonate inhibitor (2-((3,5-dichlorophenyl)amino)ethane-1,1-diyl)diphosphonic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-06 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9792 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 109.355, 109.355, 179.737 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 93.420 - 2.100 |
| R-factor | 0.18435 |
| Rwork | 0.182 |
| R-free | 0.22048 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.491 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.141 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.051 | 0.590 |
| Number of reflections | 32073 | 1588 |
| <I/σ(I)> | 28.2 | 1.91 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 6.5 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 293 | 0.1 M Phosphate Citrate pH 4.2 40% PEG 300 |
