6AQN
Crystal structure of PPK2 in complex with phosphonic acid inhibitor
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 | 2015-08-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9794 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 110.761, 110.761, 177.814 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.026 - 2.199 |
R-factor | 0.2056 |
Rwork | 0.203 |
R-free | 0.25070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ang |
RMSD bond length | 0.003 |
RMSD bond angle | 0.592 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | MOLREP |
Refinement software | PHENIX ((dev_2363: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.030 | 2.290 |
High resolution limit [Å] | 2.199 | 2.199 |
Rmerge | 0.060 | |
Number of reflections | 28376 | |
<I/σ(I)> | 28 | |
Completeness [%] | 99.6 | |
Redundancy | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 60% Tacsimate |