7OAJ
Crystal structure of pseudokinase CASK in complex with compound 7
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-04-18 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.99986 |
Spacegroup name | P 1 |
Unit cell lengths | 41.355, 66.844, 130.203 |
Unit cell angles | 76.20, 89.99, 90.00 |
Refinement procedure
Resolution | 42.150 - 1.930 |
R-factor | 0.196 |
Rwork | 0.195 |
R-free | 0.22380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3c0i |
RMSD bond length | 0.013 |
RMSD bond angle | 1.291 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.150 | 42.150 | 2.000 |
High resolution limit [Å] | 1.930 | 7.470 | 1.930 |
Rmerge | 0.061 | 0.050 | 0.492 |
Rmeas | 0.085 | 0.058 | 0.706 |
Rpim | 0.043 | 0.029 | 0.357 |
Number of reflections | 93376 | 1749 | 9095 |
<I/σ(I)> | 9.9 | 2 | |
Completeness [%] | 91.6 | 99.3 | 90.6 |
Redundancy | 3.9 | 3.9 | 3.9 |
CC(1/2) | 0.996 | 0.995 | 0.831 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 9% medium molecular weight PED Smears, 0.1 M magnesium acetate, 10% ethylene glycol, 0.1 M MES, pH 6.5 |