6T6A
Crystal structure of DYRK1A complexed with KuFal319 (compound 11)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-10-31 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 244.882, 65.395, 148.055 |
Unit cell angles | 90.00, 115.18, 90.00 |
Refinement procedure
Resolution | 133.980 - 2.800 |
R-factor | 0.2073 |
Rwork | 0.205 |
R-free | 0.24200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4yll |
RMSD bond length | 0.010 |
RMSD bond angle | 1.433 |
Data reduction software | xia2 |
Data scaling software | SCALA (3.3.21) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 133.982 | 46.228 | 2.950 |
High resolution limit [Å] | 2.800 | 8.850 | 2.800 |
Rmerge | 0.057 | 0.535 | |
Rmeas | 0.143 | 0.066 | 0.625 |
Rpim | 0.072 | 0.033 | 0.316 |
Total number of observations | 182486 | 6341 | 27472 |
Number of reflections | 51386 | 1725 | 7523 |
<I/σ(I)> | 7.5 | 17.5 | 2.1 |
Completeness [%] | 97.6 | 96.9 | 98.5 |
Redundancy | 3.6 | 3.7 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277.15 | 31% PEG 400, 0.2 M lithium sulfate and 0.1 M tris, pH 7.5 |