4FNY
Crystal structure of the R1275Q anaplastic lymphoma kinase catalytic domain in complex with a benzoxazole 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 | 2009-07-26 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.454, 56.492, 102.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.450 |
| R-factor | 0.1956 |
| Rwork | 0.191 |
| R-free | 0.25240 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.254 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.540 |
| High resolution limit [Å] | 2.450 | 5.280 | 2.450 |
| Rmerge | 0.101 | 0.055 | 0.384 |
| Number of reflections | 11721 | ||
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 99.9 | 99.9 | 99 |
| Redundancy | 4.3 | 4.1 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 20% PEG 3350, 0.2 M di-ammonium citrate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
