4WSQ
Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with small molecule inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.660, 71.320, 183.640 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.325 - 1.950 |
R-factor | 0.1821 |
Rwork | 0.181 |
R-free | 0.20770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2buj |
RMSD bond length | 0.013 |
RMSD bond angle | 1.273 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.2.17) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 56.330 | 56.330 | 2.000 |
High resolution limit [Å] | 1.950 | 9.150 | 1.950 |
Rmerge | 0.098 | 0.038 | 1.094 |
Rpim | 0.050 | 0.021 | 0.535 |
Total number of observations | 310951 | 3075 | 20933 |
Number of reflections | 66564 | ||
<I/σ(I)> | 8.3 | 20 | 2.1 |
Completeness [%] | 99.9 | 98.8 | 100 |
Redundancy | 4.7 | 4.2 | 4.8 |
CC(1/2) | 0.997 | 0.997 | 0.794 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.005M zinc acetate, 20% PEG3350 |