7KP6
Structure of Ack1 kinase in complex with a selective inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-26 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.92009 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.016, 42.819, 92.623 |
| Unit cell angles | 90.00, 99.65, 90.00 |
Refinement procedure
| Resolution | 41.564 - 1.790 |
| R-factor | 0.1792 |
| Rwork | 0.178 |
| R-free | 0.20330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hzr |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.770 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.690 | 1.624 |
| High resolution limit [Å] | 1.444 | 1.444 |
| Rmerge | 0.062 | 0.531 |
| Rmeas | 0.074 | |
| Number of reflections | 129549 | 3138 |
| <I/σ(I)> | 9.9 | 1.6 |
| Completeness [%] | 94.4 | 78.7 |
| Redundancy | 3.3 | 2.3 |
| CC(1/2) | 0.997 | 0.650 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 298 | 50mM Bis-Tris (pH 6.5), 23 % (w/v) polyethylene glycol 3350, 100 mM MgCl2, and 2.5% Glycerol |
