6NZR
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_12 AKA 4-[(2-methanesulfonylphenyl)amino]-N-(H3)methyl-6-[(pyridin-2- yl)amino]pyridazine-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 | 2017-09-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 70.430, 66.480, 75.390 |
Unit cell angles | 90.00, 113.16, 90.00 |
Refinement procedure
Resolution | 25.710 - 2.560 |
R-factor | 0.19 |
Rwork | 0.188 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wov |
RMSD bond length | 0.010 |
RMSD bond angle | 1.090 |
Data reduction software | XDS |
Data scaling software | STARANISO |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.700 | 2.300 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.113 | 0.070 |
Number of reflections | 25776 | 25776 |
<I/σ(I)> | 6.7 | 1.5 |
Completeness [%] | 86.3 | 54.3 |
Redundancy | 3.3 | 3.1 |
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) |