3V6S
Discovery of potent and selective covalent inhibitors of JNK
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 | 2011-04-28 |
Detector | MARMOSAIC 325 mm CCD |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 109.491, 156.262, 43.884 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.620 - 2.970 |
R-factor | 0.219 |
Rwork | 0.216 |
R-free | 0.26300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.190 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | BUSTER (2.9.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 156.260 | 3.130 |
High resolution limit [Å] | 2.970 | 2.970 |
Rmerge | 0.129 | |
Number of reflections | 16326 | |
<I/σ(I)> | 13.2 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | 277 | 50 mM HEPES pH 7.0, 100 mM NaCl, 5% glycerol, 5 mM TCEP, 0.4 mM Zwittergent 3-14), VAPOR DIFFUSION, SITTING DROP, temperature 277K | |
1 | 7 | 277 | 50 mM HEPES pH 7.0, 100 mM NaCl, 5% glycerol, 5 mM TCEP, 0.4 mM Zwittergent 3-14), VAPOR DIFFUSION, SITTING DROP, temperature 277K |