3V8W
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 469
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-12-16 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 146.080, 69.290, 68.580 |
| Unit cell angles | 90.00, 108.04, 90.00 |
Refinement procedure
| Resolution | 38.500 - 2.270 |
| R-factor | 0.2518 |
| Rwork | 0.251 |
| R-free | 0.26770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sm2 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.930 |
| 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 | 2.340 |
| High resolution limit [Å] | 2.260 | 4.870 | 2.260 |
| Rmerge | 0.185 | 0.113 | |
| Number of reflections | 30265 | ||
| <I/σ(I)> | 5.9 | ||
| Completeness [%] | 99.6 | 99.6 | 96.5 |
| Redundancy | 4 | 4 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.8 | 294 | 0.8M Ammonium-sulfate, 0.1 M Na-citrate, 0.2 M Mg-acetate, 10 mM DTT, pH 5.8, VAPOR DIFFUSION, temperature 294K |
