6EDL
hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X6A |
Synchrotron site | NSLS |
Beamline | X6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-01-28 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.571, 57.409, 103.410 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.420 - 2.799 |
R-factor | 0.2314 |
Rwork | 0.227 |
R-free | 0.28240 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.298 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.420 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.162 | 0.872 |
Rpim | 0.071 | 0.422 |
Number of reflections | 7935 | 731 |
<I/σ(I)> | 15.1 | 2.72 |
Completeness [%] | 99.2 | 93.13 |
Redundancy | 6 | 4.8 |
CC(1/2) | 0.995 | 0.660 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 278 | 20 mM Tris pH 8.0, 150 mM NaCl, 0.5 mM EDTA, 1 mM Benzamidine and 0.25 mM TCEP |