7A5D
Structure of DYRK1A in complex with compound 16
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-14 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 81.696, 81.696, 123.601 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.800 |
| R-factor | 0.1689 |
| Rwork | 0.167 |
| R-free | 0.19780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vx3 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.691 |
| 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] | 28.900 | 1.830 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.067 | 0.603 |
| Number of reflections | 40618 | 0 |
| <I/σ(I)> | 16.6 | 1.9 |
| Completeness [%] | 99.6 | 95.3 |
| Redundancy | 6.7 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 293 | 0.1M MES buffer at pH 6.5, 12% Peg3350, 0.2M MgCl2 |
