4PP9
ITK kinase domain with compound 1 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-2H-INDAZOLE-3-CARBOXAMIDE)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2010-06-30 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.039, 104.090, 57.313 |
| Unit cell angles | 90.00, 110.21, 90.00 |
Refinement procedure
| Resolution | 25.340 - 2.580 |
| R-factor | 0.226 |
| Rwork | 0.223 |
| R-free | 0.28370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sm2 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.020 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 40.000 |
| High resolution limit [Å] | 2.600 |
| Number of reflections | 17975 |
| <I/σ(I)> | 7.9 |
| Completeness [%] | 92.6 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 280 | sodium nitrate, PEG3350, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 380K |
