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 |