3V6R
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 |
Wavelength(s) | 0.97945 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 110.297, 157.259, 44.108 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.350 - 2.600 |
R-factor | 0.2096 |
Rwork | 0.207 |
R-free | 0.26430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.080 |
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] | 157.260 | 2.740 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.096 | 0.500 |
Number of reflections | 24395 | |
<I/σ(I)> | 15.2 | 3.8 |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.2 | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 50 mM HEPES, 100 mM NaCl, 5% glycerol, 5 mM TCEP, 0.4 mM Zwittergent 3-14), pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |