2O88
Crystal structure of the N114A mutant of ABL-SH3 domain complexed with a designed high-affinity peptide ligand: implications for SH3-ligand interactions
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-02-02 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.170, 50.093, 56.431 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.750 |
| R-factor | 0.171 |
| Rwork | 0.169 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bbz |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.744 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.850 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.068 | 0.245 |
| Number of reflections | 13236 | |
| <I/σ(I)> | 16.43 | 4.41 |
| Completeness [%] | 92.2 | 75.8 |
| Redundancy | 5.9 | 2.79 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Capillary counter diffusion | 7 | 293 | Ammoniun sulphate, pH 7, Capillary counter diffusion, temperature 293K |
