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 |