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 |
