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 |