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 |