Protein structure calculation

This is a tutorial to introduce the use of CCPN software in the process of protein structure calculation.

Data

For this tutorial you will need the example spectra and project files in this archive (185 MB total size; 322 Mb unpacked):

CcpnStructCourse.tgz

These CCPN projects have molecular information and full resonance assignments but not all spectra have been included (backbone spectra & HCCH TOCSYs for example). Obviously, a lot of work has gone into the resonance assignments but that is beyond the scope of this tutorial.

Topics

1. Opening an NOE spectrum

2. Basic Peak Picking & NOE Assignment

3. Making Distance Restraints

4. Making Dihedral Restraints from Chemical Shifts

5. Submitting a Structure Calculation to CCPN Grid

6. Importing Structure Calculation Results

7. Restraints & Violations

8. Using Structures to Assign NOE Contributions

9. Assignment & Structure Validation