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Dear Yarrow,
the data in the phs-file are not the original data, they are density
modified, which includes the amplitudes. If you convert them to mtz,
you should really know what you are doing - you might end up
depositing a PDB file refined against
It is easy enough if you still ant to do it.
I would feed both into f2mtz separately to make a mysadIplus.mtz and a
mysadImin.mtz
then use CAD to combine and change the default labels to something like I(+)
SIGI(+) and I(-) SIGI(-)
But as George says Why do you want it? That will change the
*Dear Eleanor,
There is a reason why I do not provide a routine to go from the .phs
from shelxe to .mtz. If he uses the 'free lunch' option
in shelxe he may finish up refining against the free lunch structure
factors. According to one user who managed to do this
by accident, this gives
I'm sorry,
I have not used shelx before and didn't realize in my last post that the
anamolous data is kept separate. I am planning on converting both the
mysad.phs and mysad.pha to mtz files and then merge them. However, I am
not sure of the column lables in mysad.pha. Does anyone know how to get
I'm not sure why you want to do that. If you wish to look at a map or
poly-Ala trace from SHELXE, just read the .pdb and then .phs files into
Coot directly. If you want to use them to make pictures with PYMOL, use
Tim Gruene's SHELX2map. For further information please go to the SHELX
homepage
