5A9U
Structure of C1156Y 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 | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 87 |
Detector technology | CCD |
Collection date | 2015-05-18 |
Detector | MARRESEARCH RAYONIX 300 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.754, 57.587, 104.887 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.640 - 1.600 |
R-factor | 0.216 |
Rwork | 0.215 |
R-free | 0.25800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4clj |
RMSD bond length | 0.004 |
RMSD bond angle | 0.800 |
Data reduction software | HKL-2000 |
Data scaling software | SCALA |
Phasing software | CNX |
Refinement software | CNX (2005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.650 |
High resolution limit [Å] | 1.590 | 1.590 |
Rmerge | 0.060 | 0.920 |
Number of reflections | 42336 | |
<I/σ(I)> | 43 | 2 |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 5.9 | 5.6 |
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. |