7RJ7
CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND 2-(1-AMINO-3-METHYLBUTYL)-6- (PYRIDIN-4-YL)QUINOLINE-4-CARBONITRILE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-03-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 91.206, 91.206, 173.708 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 21.240 - 2.124 |
| R-factor | 0.2295 |
| Rwork | 0.229 |
| R-free | 0.24120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | In house model |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.440 | 2.210 |
| High resolution limit [Å] | 2.120 | 2.120 |
| Rmerge | 0.058 | 1.387 |
| Number of reflections | 43896 | 2196 |
| <I/σ(I)> | 18.4 | 1.5 |
| Completeness [%] | 92.7 | 48.7 |
| Redundancy | 9.6 | 10.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 0.9 M ammonium sulfate, 0.14 M sodium chloride, 0.1 M Bis-Tris pH 5.5, and 1% PEG 3350 |
