1PMV
The structure of JNK3 in complex with a dihydroanthrapyrazole inhibitor
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 | CCD |
| Collection date | 2001-06-21 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.207, 73.086, 106.044 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.500 |
| R-factor | 0.222 |
| Rwork | 0.218 |
| R-free | 0.28200 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1pmn |
| RMSD bond length | 0.011 |
| RMSD bond angle | 21.800 * |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | CNX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.072 * | 0.341 * |
| Number of reflections | 12783 | 1086 * |
| <I/σ(I)> | 7 | 1.4 |
| Completeness [%] | 94.4 | 81.1 * |
| Redundancy | 5.5 * | 5.8 * |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 293 | PEG MMe 550, Ethylene glycol, Hepes, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 10 (mg/ml) | |
| 2 | 1 | drop | AMP-PCP | 1 (mM) | |
| 3 | 1 | drop | 2 (mM) | ||
| 4 | 1 | reservoir | PEG550 MME | 20 (%) | |
| 5 | 1 | reservoir | ethylene glycol | 10 (%) | |
| 6 | 1 | reservoir | HEPES | 0.1 (M) | pH7.3 |
