7AJW
Structure of DYRK1A in complex with compound 46
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-02-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 81.959, 81.959, 123.892 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.800 |
R-factor | 0.1824 |
Rwork | 0.180 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vx3 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.495 |
Data reduction software | XDS |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.850 |
High resolution limit [Å] | 2.690 | 2.690 |
Rmerge | 0.197 | 1.715 |
Number of reflections | 21996 | 3375 |
<I/σ(I)> | 7.6 | 0.9 |
Completeness [%] | 98.1 | 94.3 |
Redundancy | 3.9 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 293 | 12% PEG3350, 0.1M MES buffer pH 6.5, 0.2M MgCl2 |