3N7Y
Crystal Structure of the Grb2 SH2 Domain in Complex with a 20-Membered Macrocyclic Ligand Having the Sequence pYVNV
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-02-25 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 83.162, 83.162, 96.009 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 2.020 |
Rwork | 0.180 |
R-free | 0.22190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jyr |
RMSD bond length | 0.006 |
RMSD bond angle | 1.235 |
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 | 0.098 | 0.355 |
Number of reflections | 25618 | |
<I/σ(I)> | 9.9 | 2.4 |
Completeness [%] | 99.7 | 99.8 |
Redundancy | 5.7 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 298 | Ligand in lyohpilized power form was dissolved in a 10.0 mg/mL solution of Grb2 SH2 in water such to give a protein/ligand molar ratio of 1:2. 3.5 uL of this solution was mixed with 3.5 uL of 20% v/v isopropanol, 20% w/v polyethylene glycol MW 4,000, 0.1 M sodium citrate dihydrate, pH 5.6 to create the hanging drop, which yielded crystals of the protein-ligand complex after two weeks, VAPOR DIFFUSION, HANGING DROP, temperature 298KK |