7A4R
Structure of DYRK1A in complex with compound 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-11-05 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.973 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.619, 85.484, 152.361 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.800 |
R-factor | 0.1637 |
Rwork | 0.162 |
R-free | 0.19370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vx3 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.706 |
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] | 30.000 | 1.760 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.101 | 0.585 |
Number of reflections | 82213 | 6340 |
<I/σ(I)> | 15.7 | 1.4 |
Completeness [%] | 96.7 | 75.6 |
Redundancy | 5.5 | 2.7 |
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 |