5IU2
Discovery of imidazoquinolines as a novel class of potent, selective and in vivo efficacious COT kinase inhibitors
Replaces: 4Y83Replaces: 4Y85Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-11-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 65.480, 87.430, 125.120 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.010 - 2.700 |
R-factor | 0.2339 |
Rwork | 0.233 |
R-free | 0.25790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y85 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.660 | 2.810 |
High resolution limit [Å] | 2.700 | 2.700 |
Number of reflections | 20386 | |
<I/σ(I)> | 12.53 | |
Completeness [%] | 99.9 | |
Redundancy | 6.53 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M Bis-Tris pH 7, 1.7 m ammonium sulfate, 0.01 M proline. Protein solution (COT:compound 1:1) was mixed with an equal volume (1 uL) of reservoir solution. Equilibration was done over 500 uL reservoir solution. |