4X21
The MAP kinase JNK3 as target for halogen bonding
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-09-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 155.940, 109.840, 43.910 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.984 - 1.950 |
| R-factor | 0.201 |
| Rwork | 0.200 |
| R-free | 0.22350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2p33 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.241 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.152 | 1.226 |
| Number of reflections | 56051 | |
| <I/σ(I)> | 14.35 | 2.42 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.2 | 13.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292.15 | HEPES, sodium chloride, magnesium chloride, beta-mercaptoethanol ethylene glycole, zwittergent 3-14, AMP-PCP Bis-Tris, sodium chloride, PEG 3350, glycerole |
