6NZQ
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-09-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 71.010, 67.450, 75.120 |
Unit cell angles | 90.00, 112.73, 90.00 |
Refinement procedure
Resolution | 69.290 - 2.110 |
R-factor | 0.199 |
Rwork | 0.197 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wov |
RMSD bond length | 0.010 |
RMSD bond angle | 1.130 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 69.290 | 2.420 |
High resolution limit [Å] | 2.110 | 2.120 |
Rmerge | 0.103 | 0.060 |
Number of reflections | 19966 | 19960 |
<I/σ(I)> | 7.4 | 1.6 |
Completeness [%] | 89.3 | 56 |
Redundancy | 3.8 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 200 mM ammonium sulfate, and 100 mM Sodium Cacodylate, pH 6.5, 30%(W/V) PEG 5000 (Methyl Ether) |