4DCE
Crystal structure of human anaplastic lymphoma kinase in complex with a piperidine-carboxamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-03-14 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.612, 104.819, 57.817 |
| Unit cell angles | 90.00, 90.15, 90.00 |
Refinement procedure
| Resolution | 38.830 - 2.030 |
| R-factor | 0.2107 |
| Rwork | 0.208 |
| R-free | 0.25600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | apo ALK (unpublished) |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.027 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.100 |
| High resolution limit [Å] | 2.030 | 4.370 | 2.030 |
| Rmerge | 0.048 | 0.019 | 0.490 |
| Number of reflections | 39292 | ||
| <I/σ(I)> | 11 | ||
| Completeness [%] | 98.5 | 98.2 | 90.3 |
| Redundancy | 2.3 | 2.3 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 27% PEG 5000 MME, 100 mM MES, 200 mM ammonium sulfate, 5 mM dithiothreitol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
