4CTB
Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 87 |
Detector technology | CCD |
Collection date | 2013-01-28 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.886, 57.486, 105.414 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.550 - 1.790 |
R-factor | 0.21 |
Rwork | 0.208 |
R-free | 0.24700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xp2 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.800 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | CNX (2005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.790 |
High resolution limit [Å] | 1.730 | 1.730 |
Rmerge | 0.060 | 0.660 |
Number of reflections | 33876 | |
<I/σ(I)> | 27 | 3.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 286 | HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. EQUAL VOLUMES OF PURIFIED PROTEIN SOLUTION (APPROXIMATELY 13-15 MG/ML)CONTAINING 0.001M INHIBITOR COMPOUND WERE COMBINED WITH A SOLUTION CONTAINING: 0.15M AMMONIUM SULFATE, 9-10.5% MONOMETHYLETHER PEG5K AND 0.1M MES IN THE PH RANGE 5.3-6.5. |