2R9S
c-Jun N-terminal Kinase 3 with 3,5-Disubstituted Quinoline inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-04-10 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.997 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.318, 81.344, 123.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.630 - 2.400 |
R-factor | 0.209 |
Rwork | 0.205 |
R-free | 0.29000 |
Starting model (for MR) | 1jnk |
RMSD bond length | 0.025 |
RMSD bond angle | 1.944 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.350 |
High resolution limit [Å] | 2.270 | 4.890 | 2.270 |
Rmerge | 0.056 | 0.026 | 0.507 |
Number of reflections | 32372 | ||
<I/σ(I)> | 15.6 | ||
Completeness [%] | 99.2 | 99.5 | 93.9 |
Redundancy | 6.9 | 6.9 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 5.5 | 298 | 25-32% PEG 3350, 100mM NaCl, 1mM AMP-PCP, 2mM MgCl2, 0.4mM Zwittergent 314, 10%(v/v) ethylene glycol, pH 5.5, microbatch, temperature 298K |