7KHK
Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX9486 (bezuclastinib) in the DFG-in state
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-06-10 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.116 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.984, 61.906, 206.769 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.056 - 2.340 |
R-factor | 0.2472 |
Rwork | 0.245 |
R-free | 0.28540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t45 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.992 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 96.060 | 2.470 |
High resolution limit [Å] | 2.340 | 2.340 |
Number of reflections | 31070 | 3351 |
<I/σ(I)> | 10.9 | |
Completeness [%] | 96.1 | |
Redundancy | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M Imidazole-HCl, pH7.0, 1M sodium acetate |