3C7I
X-RAY crystal structure of the complex between the grb2-sh2 domain and a flexible ligand, FPTVN.
Replaces: 2HUYExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-01-01 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 42.053, 42.053, 109.426 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 14.700 - 1.700 |
R-factor | 0.207 |
Rwork | 0.207 |
R-free | 0.23400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.310 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CCP4 |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.760 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.054 | 0.174 |
Number of reflections | 11224 | |
<I/σ(I)> | 23.3 | |
Completeness [%] | 97.2 | 79.7 |
Redundancy | 5.2 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | LIGAND (FPTVN) was added in a 1.5 molar excess to 15 MG/ML GRB2-SH2 in pure water. This solution was mixed with an equal volume of 4.0 m sodium formate., pH 5.00, VAPOR DIFFUSION, HANGING DROP, temperature 293KK |