5AA9
Structure of L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile).
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 | 2015-04-14 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.815, 57.182, 105.044 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.520 - 1.930 |
R-factor | 0.201 |
Rwork | 0.200 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4clj |
RMSD bond length | 0.005 |
RMSD bond angle | 0.800 |
Data reduction software | autoPROC |
Data scaling software | Aimless |
Phasing software | CNX |
Refinement software | CNX (2005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.180 | 2.110 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.060 | 0.410 |
Number of reflections | 23916 | |
<I/σ(I)> | 14.8 | 3.2 |
Completeness [%] | 98.7 | 95.3 |
Redundancy | 6.1 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 286 | HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. 2 MICROLITERS OF PURIFIED PROTEIN SOLUTION (11-15 MG/ML) CONTAINING INHIBITOR COMPOUND AT A 2X STOICHIOMETRY OF INHIBITOR TO PROTEIN WERE COMBINED WITH 2 MICROLITERS OF SOLUTIONS CONTAINING: 0.2 M LITHIUM SULFATE, 17-21% PEG3350 AND 0.1M TRIS PH 7.6-8.5. |