6EKD
Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-22 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 81.510, 124.820, 68.890 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.480 - 2.100 |
| R-factor | 0.20817 |
| Rwork | 0.206 |
| R-free | 0.25902 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4x21 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.513 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.132 | 2.982 |
| Number of reflections | 20913 | |
| <I/σ(I)> | 26.4 | |
| Completeness [%] | 100.0 | |
| Redundancy | 25.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM Bis Tris pH 5.5, 200 mM NaCl, 29% PEG 3350, 1 mM AMP-PCP, 0.4 mM Zwittergent 3-14, 10% Ethylene glycol |
