4WOV
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE
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 | CCD |
Collection date | 2010-09-12 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 |
Unit cell lengths | 41.544, 63.579, 68.016 |
Unit cell angles | 74.32, 75.48, 88.20 |
Refinement procedure
Resolution | 36.000 - 1.800 |
R-factor | 0.1929 |
Rwork | 0.192 |
R-free | 0.21440 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 0.970 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | |
High resolution limit [Å] | 1.800 | 3.880 |
Rmerge | 0.067 | |
Number of reflections | 57908 | |
<I/σ(I)> | 16.6 | 24.8 |
Completeness [%] | 97.7 | 99.4 |
Redundancy | 3.4 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 30% PEG5000 (methyl ether), 200 mM ammonium sulfate and 100 mM sodium cacodylate buffer, pH 6.5 |