4YLJ
Crystal structure of DYRK1A in complex with 10-Iodo-substituted 11H-indolo[3,2-c]quinoline-6-carboxylic acid inhibitor 5j
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 | 2013-10-31 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.92000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 265.472, 65.528, 139.365 |
| Unit cell angles | 90.00, 114.60, 90.00 |
Refinement procedure
| Resolution | 48.410 - 2.580 |
| R-factor | 0.19343 |
| Rwork | 0.192 |
| R-free | 0.22203 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wo6 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.412 |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.410 | 2.720 |
| High resolution limit [Å] | 2.580 | 2.580 |
| Rmerge | 0.066 | 0.884 |
| Number of reflections | 68848 | |
| <I/σ(I)> | 16.6 | 2.2 |
| Completeness [%] | 99.6 | 99.9 |
| Redundancy | 6.5 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.8 | 277 | 37% PEG400, 0.2 M lithium sulfate, 0.1 M Tris, pH 8.8 |
