3MSS
Abl kinase in complex with imatinib and fragment (FRAG2) in the myristate site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-08-11 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.219, 146.780, 95.812 |
| Unit cell angles | 90.00, 127.07, 90.00 |
Refinement procedure
| Resolution | 52.930 - 1.950 |
| R-factor | 0.17203 |
| Rwork | 0.169 |
| R-free | 0.22040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1IEP.PDB |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.877 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.930 | 2.040 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.041 | 0.281 |
| Number of reflections | 89303 | |
| <I/σ(I)> | 16.3 | 2.85 |
| Completeness [%] | 95.7 | 78.9 |
| Redundancy | 3.25 | 1.98 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 277 | Buffer: 0.1M imidazole pH 6.5, 0.2M MgCl2, 2%EG, 13.8% PEG4000, VAPOR DIFFUSION, temperature 277K |
