Print

---

Here is a very common scenario for me.

You run several MR jobs, say to search  for 2 mols/asymm unit , maybe with
different models or using different programs..
You get several solutions, probably on different origins and/or related by
some  symmetry operator.

How best to overlap them?

My way is this:
Use PISA to assemble all solutions from each run  into a compact molecule
(It does this by applying allowed symmetry operators.)

Calculate SFS from each solution, combine them and use PHASEMATCH to find
the origin shift .

Move  solution two  to the same origin as solution one.

Now check for fitting - remembering that  if both solutions have chains A B
there is no guarantee that A2 maps to A1 and B2 to B1.

So I superpose A2 onto A1, A2 onto B1 etc till I find a transformation
matrix that is indeed a symmetry operator..

(You can do this in coot providing you can find the output matrix on the
screen!)

Then apply that symmetry to move A2 B2 to overlap A1 B1 ( or maybe B1 A1)
as appropriate..

Obviously this is a pain in the neck!

Does anyone have a neater solution??

eleanor