4ID7
ACK1 kinase in complex with the inhibitor cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-04-10 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1.00001 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 94.659, 94.659, 187.267 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.810 - 3.000 |
R-factor | 0.2133 |
Rwork | 0.210 |
R-free | 0.25920 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.008 |
RMSD bond angle | 1.028 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 93.630 | 3.240 |
High resolution limit [Å] | 3.000 | 3.000 |
Rmerge | 0.088 | 0.443 |
Number of reflections | 8897 | |
<I/σ(I)> | 7 | 1.7 |
Completeness [%] | 90.5 | 91.9 |
Redundancy | 5 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | ligang replacement | ligang replacement |