7AK2
Structure of DYRK1A in complex with compound 53
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-11-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.250, 85.050, 84.740 |
| Unit cell angles | 90.00, 107.94, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.100 |
| R-factor | 0.1984 |
| Rwork | 0.197 |
| R-free | 0.23080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vx3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.545 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.500 | 2.090 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.058 | 0.676 |
| Number of reflections | 51134 | 5041 |
| <I/σ(I)> | 11.8 | 1.8 |
| Completeness [%] | 99.1 | 99.8 |
| Redundancy | 3.3 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 15% PEG 4K, 0.2M ammonium sulphate, 0.1M sodium DL-malate buffer pH 5.5 |
