7K7O
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-10-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 71.060, 66.620, 74.970 |
Unit cell angles | 90.00, 112.94, 90.00 |
Refinement procedure
Resolution | 47.940 - 2.820 |
R-factor | 0.1813 |
Rwork | 0.178 |
R-free | 0.25220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6nsl |
RMSD bond length | 0.010 |
RMSD bond angle | 1.180 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.940 | 2.970 |
High resolution limit [Å] | 2.820 | 2.820 |
Rmerge | 0.460 | |
Number of reflections | 15731 | 2294 |
<I/σ(I)> | 12.5 | |
Completeness [%] | 99.7 | |
Redundancy | 3.4 | |
CC(1/2) | 0.770 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 200 mM ammonium sulfate, and 100 mM Cacodylate buffer, pH 7.5, 30%(W/V) PEG 5000 (Methyl Ether) |