3KVX
JNK3 bound to aminopyrimidine inhibitor, SR-3562
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Detector technology | CCD |
| Collection date | 2007-08-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 81.362, 125.642, 68.744 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.380 - 2.400 |
| R-factor | 0.22205 |
| Rwork | 0.220 |
| R-free | 0.26933 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fi3 |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.107 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 68.290 |
| High resolution limit [Å] | 2.400 |
| Rmerge | 0.062 |
| Number of reflections | 13329 |
| Completeness [%] | 98.6 |
| Redundancy | 3.7 |
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, AND 10% ETHYLENE GLYCOL. CRYSTALS GROWN IN 0.2M NACL, 0.1M BIS-TRIS, 28-31% PEG 3350, PH 5.5. Ligand soaked in to crystals., microbatch, temperature 293.0K |
