4CMO
Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 2-((1R)-1-((3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl) oxy)ethyl)-4-fluoro-N-methylbenzamide
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 | 2011-04-20 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.509, 57.557, 105.288 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.510 - 2.050 |
R-factor | 0.199 |
Rwork | 0.198 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
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 | CNX |
Refinement software | CNX (2005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 105.290 | 1.930 |
High resolution limit [Å] | 1.840 | 1.840 |
Rmerge | 0.040 | 0.480 |
Number of reflections | 27398 | |
<I/σ(I)> | 25.2 | 3.7 |
Completeness [%] | 97.7 | 96.2 |
Redundancy | 6.6 | 6.8 |
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 0.0011M 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. |