3MJ2
X-ray crystal structure of ITK complexed with inhibitor BMS-509744
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 121.082, 39.246, 50.860 |
Unit cell angles | 90.00, 93.69, 90.00 |
Refinement procedure
Resolution | 37.700 - 1.900 |
R-factor | 0.20803 |
Rwork | 0.206 |
R-free | 0.25189 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3miy |
RMSD bond length | 0.007 |
RMSD bond angle | 1.006 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.700 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 17785 | |
<I/σ(I)> | 13.5 | 2.1 |
Completeness [%] | 91.8 | 55.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 283 | 20% PEG3350, 0.2m ammonium acetate, 0.1M Bis-Tris, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 283K |