3FI2
Crystal structure of JNK3 with amino-pyrazole inhibitor, SR-3451
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-1 |
Synchrotron site | SSRL |
Beamline | BL9-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-08-11 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.694, 124.525, 69.012 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.230 - 2.280 |
R-factor | 0.1891 |
Rwork | 0.180 |
R-free | 0.26710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jnk |
RMSD bond length | 0.008 |
RMSD bond angle | 1.194 |
Data reduction software | HKL-2000 |
Data scaling software | SCALA |
Phasing software | PHENIX ((AutoMR)) |
Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | |
High resolution limit [Å] | 2.280 | 2.280 |
Number of reflections | 14193 | |
Redundancy | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 5.5 | 293 | 10mg/mL JNK3 mixed with 1mM AMP-PCP, 2mM MgCl2, 0.4mM Zwittergent 3-14, 10% ethylene. Crystals grown in 0.2M NaCl, 0.1M Bis-Tris, 28-31% PEG 3350, pH 5.5, Microbatch, temperature 293K |