4YLL
Crystal structure of DYRK1AA in complex with 10-Bromo-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5t
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 | 2012-07-13 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.92000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.030, 69.860, 67.900 |
| Unit cell angles | 90.00, 117.72, 90.00 |
Refinement procedure
| Resolution | 27.420 - 1.400 |
| R-factor | 0.15161 |
| Rwork | 0.151 |
| R-free | 0.17163 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wo6 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.667 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.210 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.059 | 0.268 |
| Number of reflections | 77083 | |
| <I/σ(I)> | 12.4 | 4.4 |
| Completeness [%] | 95.0 | 95.4 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 2 M ammonium sulfate, 0.1 M citrate, pH 5.6, 0.2 M potassium/sodium tartrate |
