4YBK
C-Helix-Out Dasatinib Analog Crystallized with c-Src Kinase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-08-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.334, 62.213, 102.803 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.620 - 2.500 |
| R-factor | 0.2084 |
| Rwork | 0.206 |
| R-free | 0.25170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dgg |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (BUSTER 2.10.0) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.540 |
| High resolution limit [Å] | 2.500 | 6.780 | 2.500 |
| Rmerge | 0.131 | 0.070 | 0.538 |
| Total number of observations | 128811 | ||
| Number of reflections | 9990 | ||
| <I/σ(I)> | 5.4 | ||
| Completeness [%] | 99.8 | 99.8 | 100 |
| Redundancy | 12.9 | 12.1 | 13.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M MES, pH 6.5, 16% PEG 3350, 420 mM NaOAc |
