4KIO
Kinase domain mutant of human Itk in complex with a covalently-binding inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-30 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 69.309, 69.279, 141.852 |
| Unit cell angles | 90.00, 100.87, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.180 |
| R-factor | 0.16725 |
| Rwork | 0.165 |
| R-free | 0.20237 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.565 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | REFMAC (5.5.0109) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.039 | 54.039 | 2.300 |
| High resolution limit [Å] | 2.180 | 6.890 | 2.180 |
| Rmerge | 0.038 | 0.359 | |
| Number of reflections | 68592 | ||
| <I/σ(I)> | 10.5 | 5.9 | 1 |
| Completeness [%] | 99.2 | 96.7 | 99.8 |
| Redundancy | 2.9 | 2.9 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | 293 | 0.85M ammonium sulphate, 0.2M magnesium acetate, 0.1M sodium citrate, 10mM dithiothreitol, pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
