7A53
Structure of DYRK1A in complex with compound 7
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.196, 84.380, 84.093 |
Unit cell angles | 90.00, 107.56, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.200 |
R-factor | 0.221 |
Rwork | 0.218 |
R-free | 0.27680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vx3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.473 |
Data reduction software | DENZO |
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 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.131 | 0.539 |
Number of reflections | 34369 | 2182 |
<I/σ(I)> | 7.3 | 1.1 |
Completeness [%] | 88.8 | 56.6 |
Redundancy | 2.4 |
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 |