4QTD
Structure of human JNK1 in complex with SCH772984 and the AMPPNP-hydrolysed triphosphate revealing the second type-I binding mode
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-04-14 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.950, 71.550, 108.170 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.680 - 1.500 |
| R-factor | 0.16692 |
| Rwork | 0.166 |
| R-free | 0.19211 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ydi |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.613 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.750 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.064 | 0.497 |
| Number of reflections | 63969 | |
| <I/σ(I)> | 14.9 | 3.1 |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 6.4 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 12-15% PEG3350 and 0.1 M HEPES pH 6.8-7.8, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K |
