3V8T
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 477
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Detector technology | CCD |
Collection date | 2005-03-08 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.934 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 145.702, 69.684, 68.224 |
Unit cell angles | 90.00, 107.78, 90.00 |
Refinement procedure
Resolution | 29.280 - 2.000 |
R-factor | 0.2211 |
Rwork | 0.220 |
R-free | 0.24800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1sm2 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.960 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER-TNT (BUSTER 2.9.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
Rmerge | 0.062 | 0.030 | 0.410 |
Number of reflections | 43469 | ||
<I/σ(I)> | 12.4 | ||
Completeness [%] | 98.4 | 98.7 | 97.7 |
Redundancy | 3.8 | 3.7 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.2 | 294 | 0.8M Ammonium-sulfate, 0.1 M Na-citrate, 0.15 M Mg-acetate, 10 mM DTT, pH 6.2, VAPOR DIFFUSION, temperature 294K |