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Dear all,

I like that ccpn can import a pdb structure and that I can use this when analyzing peak assignments (i.e. after structure calculations). Would it  be possible to divide the "Dist" column in the assignment panel to show the shortest intramolecular contact and also the shortest intermolecular contact?

I noticed that I can only assign intermolecular peaks if I make two chains and copy all the shifts. Can I specify that chains have identical shifts? For a symmetric dimer it is somewhat inconvenient if all residues appear twice in the resonance list and the shift averaging is done independently for chain A and B. For fibrils or crystals with more than two symmetric monomers this gets even more messy.

Do I have to define several chains to look at intermolecular contacts or could that be done directly from one molecule and the symmetry rules specified in the pdb file? (i.e. can I avoid doing symmetry expansion in PyMol, importing the expanded pdb into ccpn and copying the shifts to all chains?)


Can somebody share some advice for a good workflow or could some features to handle symmetric multimers more easily be added to (maybe the next version of) ccpn?

Thanks!
Matthias

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Matthias Huber
ETH Zurich
Physical Chemistry
HCI D220.2
Wolfgang Pauli-Str. 10
8093 Zürich, Switzerland