4CCB
Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 87 |
Detector technology | CCD |
Collection date | 2011-01-29 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.545, 57.335, 104.972 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.270 - 2.030 |
R-factor | 0.202 |
Rwork | 0.201 |
R-free | 0.23500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xp2 |
RMSD bond length | 0.005 |
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 | 1.910 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.060 | 0.600 |
Number of reflections | 26123 | |
<I/σ(I)> | 3.4 | 3.1 |
Completeness [%] | 99.7 | 95.6 |
Redundancy | 6.8 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 286 | CRYSTALLIZATION CONDITIONS: HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. EQUAL VOLUMES OF PURIFIED PROTEIN SOLUTION (APPROXIMATELY 13-15 MG/ML)CONTAINING 0.001 M INHIBITOR COMPOUND WERE COMBINED WITH A SOLUTION CONTAINING: 0.15 M AMMONIUM SULFATE, 9-10.5% MONOMETHYLETHER PEG5K AND 0.1M MES IN THE PH RANGE 5.3-6.5. |