3KFJ
Crystal Structure of the Grb2 SH2 Domain in Complex with a Flexible Ac-pY-E-N-NH2 Tripeptide Mimic
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-04-21 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 41.873, 41.873, 108.811 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.020 |
Rwork | 0.198 |
R-free | 0.22960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3c7i |
RMSD bond length | 0.012 |
RMSD bond angle | 1.622 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.090 |
High resolution limit [Å] | 2.020 | 2.020 |
Rmerge | 0.050 | 0.102 |
Number of reflections | 6814 | |
<I/σ(I)> | 63.8 | |
Completeness [%] | 98.4 | 100 |
Redundancy | 8.8 | 9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | Ligand in lyophilized powder form was dissolved in a 9.5 mg/mL solution of Grb2 SH2 in water such to give a protein/ligand molar ratio of 2:1. 4uL of this solution was mixed with 3uL of 0.1 M MgCl2 x 6H2O, 30% w/v PEG MW4000, 0.1 M TRIS, pH 8.5 to create the hanging drop, which yielded crystals of the protein-ligand complex in the presence of the above-mentioned solution after four weeks at room temperature., VAPOR DIFFUSION, HANGING DROP, temperature 298K |