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On Fri, 2007-06-29 at 12:09 +0100, Stephen Graham wrote: > Hi all, > > Apologies if this has been asked before. I am currently refining a > structure with 4 molecules per ASU. While all 4 molecules are the > same protein, they do not share 4-fold NCS due to a slight hinge > movement - the ASU actually contains two times 2-fold NCS. As this is > a big structure at low res I would really like to use the automagic > NCS-averaged maps generated by coot. However, when I try to do this > coot thinks that all 4 molecules are identical and does 4-fold > averaging accordingly. > > How does one 'tell' coot what the NCS relationships are between chains? Use the add-ncs-matrix function. However, this may not do what you want (i.e. clear all ncs matrices except for this given one). Alternatively, create a new molecule by atom selection (Copy Fragment) that contains the good 2-fold. Use that half-molecule to define the molecule from which the NCS is determined to manipulate the map. And do this again for the other pair. Attached is a script, in fact (it does one of the pairs). The atom selection description is here: http://www.ebi.ac.uk/~keb/cldoc/object/cl_obj_selfnc.html#CMMDBManager::Select_CID Paul.