4PPC
ITK kinase domain with compound 27 (N-{1-[(1R)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 110 |
| Detector technology | PIXEL |
| Collection date | 2011-03-23 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.456, 97.221, 134.806 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.390 - 2.950 |
| R-factor | 0.215 |
| Rwork | 0.213 |
| R-free | 0.25680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sm2 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.940 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 55.400 |
| High resolution limit [Å] | 2.950 |
| Number of reflections | 11371 |
| <I/σ(I)> | 13.1 |
| Completeness [%] | 98.2 |
| Redundancy | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 280 | sodium nitrate, PEG3350, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 380K |
