4M0Y
Crystal structure of ITK in complex with compound 1 [4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-01-10 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.075, 69.084, 49.952 |
| Unit cell angles | 90.00, 106.59, 90.00 |
Refinement procedure
| Resolution | 39.350 - 1.700 |
| R-factor | 0.1918 |
| Rwork | 0.190 |
| R-free | 0.21690 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.940 |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 28885 | |
| Completeness [%] | 98.0 | 91.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 12% PEG3350, 0.1M Mg acetate, 0.1M HEPES, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
