2HUW
X-ray crystal structure of the Grb2 SH2 domain complexed to a constrained and cyclopropane-derived ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2002-01-01 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 31.824, 85.490, 41.436 |
Unit cell angles | 90.00, 92.60, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.900 |
R-factor | 0.227 |
Rwork | 0.195 |
R-free | 0.22700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.386 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CCP4 |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 1.970 |
High resolution limit [Å] | 1.900 | 4.080 | 1.900 |
Rmerge | 0.060 | 0.048 | 0.270 |
Number of reflections | 16569 | ||
<I/σ(I)> | 24.4 | ||
Completeness [%] | 94.7 | 87.7 | 95.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | Ligand (cpYVN) was added to a 1.5 molar excess to a solution of 50 mg/ml Grb2-SH2 in 50 mM sodium cacodylate at PH 6.0. This solution was mixed with an equal volume of 4% (v/v) PEG 400, 2.0 M (NH4)2PO4., VAPOR DIFFUSION, HANGING DROP, temperature 293K |