3V5L
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 542
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-06-22 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.934 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.974, 68.912, 140.025 |
| Unit cell angles | 90.00, 100.52, 90.00 |
Refinement procedure
| Resolution | 47.580 - 1.860 |
| R-factor | 0.2324 |
| Rwork | 0.232 |
| R-free | 0.25190 |
| 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 | 1.930 |
| High resolution limit [Å] | 1.860 | 4.010 | 1.860 |
| Rmerge | 0.059 | 0.028 | 0.511 |
| Number of reflections | 106608 | ||
| <I/σ(I)> | 9 | ||
| Completeness [%] | 98.5 | 99.1 | 94.3 |
| Redundancy | 3 | 3.4 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6 | 294 | 0.8M Ammonium-sulfate, 0.1 M Na-citrate, 0.225 M Mg-acetate, 4% acetone, 10 mM DTT, pH 6.0, VAPOR DIFFUSION, temperature 294K |
