5KZ0
Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 87 |
Detector technology | PIXEL |
Collection date | 2012-02-03 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.740, 57.070, 104.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.740 - 2.300 |
Rwork | 0.180 |
R-free | 0.26890 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4cli |
Data reduction software | xia2 |
Data scaling software | SCALA |
Phasing software | CNX |
Refinement software | CNS |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 500.000 |
High resolution limit [Å] | 2.160 |
Number of reflections | 20573 |
<I/σ(I)> | 7 |
Completeness [%] | 99.9 |
Redundancy | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 286 | HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. EQUAL VOLUMES OF PURIFIED PROTEIN SOLUTION(APPROXIMATELY 13-15 MG/ML)CONTAINING 0.0011M 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 |