3FV8
JNK3 bound to piperazine amide inhibitor, SR2774.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-07-07 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 81.565, 125.315, 69.253 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.783 - 2.280 |
R-factor | 0.2037 |
Rwork | 0.195 |
R-free | 0.28440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jnk |
RMSD bond length | 0.006 |
RMSD bond angle | 1.050 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHENIX ((Auto-MR)) |
Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.350 |
High resolution limit [Å] | 2.280 | 2.270 |
Number of reflections | 14111 | |
<I/σ(I)> | 2.44 | |
Completeness [%] | 85.2 | |
Redundancy | 5.3 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 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, micobatch, temperature 293K |