4IZY
Crystal structure of JNK1 in complex with JIP1 peptide and 4-{4-[4-(4-Methanesulfonyl-piperidin-1-yl)-indol-1-yl]-pyrimidin-2-ylamino}-cyclohexan
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-02-04 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.426, 82.371, 82.027 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.740 - 2.300 |
| R-factor | 0.2388 |
| Rwork | 0.238 |
| R-free | 0.26115 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ukh |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.087 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.740 | 2.360 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 17753 | |
| <I/σ(I)> | 17.4 | 1.9 |
| Completeness [%] | 99.6 | 98.39 |
| Redundancy | 5.2 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289 | 20% PEG 3350, 0.2 M LiSO4, 0.1 M BIS-TRIS, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
