4HYS
Crystal structure of JNK1 in complex with JIP1 peptide and 4-(4-Indazol-1-yl-pyrimidin-2-ylamino)-cyclohexan
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.360, 81.498, 84.471 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.640 - 2.415 |
| R-factor | 0.24926 |
| Rwork | 0.247 |
| R-free | 0.29492 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ukh |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.286 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.640 | 2.550 |
| High resolution limit [Å] | 2.410 | 2.410 |
| Number of reflections | 16800 | |
| <I/σ(I)> | 14.3 | 2.5 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 7.1 | 7.3 |
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 |
