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 |
