4CCU
Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy) pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 87 |
Detector technology | PIXEL |
Collection date | 2011-04-04 |
Detector | DECTRIS PILATUS 6M |
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 | 52.440 - 2.000 |
R-factor | 0.202 |
Rwork | 0.201 |
R-free | 0.23300 |
Structure solution method | MIR |
Starting model (for MR) | 2xp2 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.800 |
Data reduction software | autoPROC |
Data scaling software | SCALA |
Phasing software | CNS |
Refinement software | CNX (2005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 104.890 | 2.070 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.070 | 0.510 |
Number of reflections | 22847 | |
<I/σ(I)> | 18 | 4.1 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 6.5 | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.3 | 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. |