4J9I
Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-26 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 88.029, 88.029, 45.801 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.840 - 2.200 |
| R-factor | 0.198 |
| Rwork | 0.197 |
| R-free | 0.23300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2o88 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.121 |
| Data reduction software | SAINT |
| Data scaling software | SAINT |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.227 | 2.080 |
| High resolution limit [Å] | 1.999 | 1.980 |
| Rmerge | 0.157 | 0.013 |
| Number of reflections | 14549 | |
| <I/σ(I)> | 14.32 | 2 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 15.9 | 7.28 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 298 | 2.8 M ammonium sulphate, 5% PEG300, 0.1 M LiCl, 0.1 M Hepes, capillary, pH 7, LIQUID DIFFUSION, temperature 298K |
