4YBJ
Type II 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 1 21 1 |
| Unit cell lengths | 42.117, 120.062, 63.319 |
| Unit cell angles | 90.00, 90.26, 90.00 |
Refinement procedure
| Resolution | 43.560 - 2.610 |
| R-factor | 0.22 |
| Rwork | 0.218 |
| R-free | 0.25000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oiq |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.910 |
| Data reduction software | HKL-2000 |
| 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 | 2.660 |
| High resolution limit [Å] | 2.610 | 7.080 | 2.610 |
| Rmerge | 0.074 | 0.028 | 0.414 |
| Total number of observations | 145715 | ||
| Number of reflections | 19186 | ||
| <I/σ(I)> | 12.3 | ||
| Completeness [%] | 99.9 | 99.8 | 99.9 |
| Redundancy | 7.6 | 7.4 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M MES, pH 6.5, 20% PEG 3350, 370 mM NaOAc |
