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 |