Yes, I recognize that one cannot arbitrarily move the model. I have a unit cell and symmetry in which we determined a structure and refined a model; call this the reference. But there are four other unit cells and symmetries of datasets that were, for various reasons, not sufficient to solve the structure. After phaser-ing the model into each of the other datasets, I'd like to examine the four other packings for common packing interactions that may have biological relevance. I am comparing symmates of the reference model with symmates of the superimposed model. I've found that if I specify on the command line the unit_cell and space_group of the moving model, the "fitted" pdb file will have the unit_cell and space_group of the moving pdb. That might be all I need? thanks, Dave
The default unit cell and symmetry for the "fitted" model (the one that was moved) is the unit cell and symmetry of the "fixed" pdb. As I am superimposing the same model from several space groups to study the differences in packing, I need the "fitted" pdb to keep its own unit cell and symmetry. How might I do this?
Could you run the superposition "the other way around", i.e. instead of fitting A to B fit B to A.
When is the current default of altering the unit cell and symmetry of the moving model useful?
In general, you cannot arbitrarily move a model with respect to the crystallographic symmetry; you will get clashes due to symmetry.
If you fit B so that it is in the same place as A, and assuming A has no clashes due to symmetry, then B should have no clashes, too.
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