4L7S
Kinase domain mutant of human Itk in complex with an aminobenzothiazole inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-09-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0332 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 146.857, 69.523, 68.617 |
Unit cell angles | 90.00, 108.18, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.030 |
R-factor | 0.1742 |
Rwork | 0.172 |
R-free | 0.22140 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.498 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.21) |
Phasing software | REFMAC (5.5.0038) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.843 | 69.843 | 2.140 |
High resolution limit [Å] | 2.030 | 6.420 | 2.030 |
Rmerge | 0.149 | 0.118 | 0.494 |
Total number of observations | 4358 | 22499 | |
Number of reflections | 42515 | ||
<I/σ(I)> | 8.7 | 4.3 | 1.4 |
Completeness [%] | 99.9 | 96.7 | 100 |
Redundancy | 3.6 | 3.2 | 3.6 |
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 (See citation for full details), pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |