2AOA
Crystal structures of a high-affinity macrocyclic peptide mimetic in complex with the Grb2 SH2 domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Detector technology | CCD |
Collection date | 2004-06-20 |
Detector | MARRESEARCH |
Wavelength(s) | 1 |
Spacegroup name | F 2 2 2 |
Unit cell lengths | 88.173, 102.659, 107.240 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.800 - 1.990 |
R-factor | 0.24862 |
Rwork | 0.246 |
R-free | 0.30711 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.044 |
RMSD bond angle | 3.755 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.1.24) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.800 | 2.070 |
High resolution limit [Å] | 1.990 | 2.000 |
Number of reflections | 13733 | |
<I/σ(I)> | 17.9 | |
Completeness [%] | 95.0 | 91 |
Redundancy | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.7 | 298 | PEG3350, sodium chloride, sodium acetate, pH 5.7, VAPOR DIFFUSION, temperature 298K |