4CMU
Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro- 1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecin-15(10H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 87 |
Detector technology | PIXEL |
Collection date | 2011-09-25 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.830, 57.300, 104.940 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.470 - 1.800 |
R-factor | 0.206 |
Rwork | 0.206 |
R-free | 0.22700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xp2 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.800 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | CNX |
Refinement software | CNX (2005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.300 | 1.720 |
High resolution limit [Å] | 1.680 | 1.680 |
Rmerge | 0.570 | 0.850 |
Number of reflections | 68428 | |
<I/σ(I)> | 18.4 | 2.6 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 6.6 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 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. |