*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 excellent maps!
Best wishes, George
*
On 11/16/2013 11:16 AM, Eleanor Dodson wrote:
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 way you proceed.
Eleanor
On 14 Nov 2013, at 21:08, George Sheldrick wrote:
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 (Google
knows where it is).
George
On 11/14/2013 10:09 PM, Yarrow Madrona wrote:
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
this info?
-Yarrow
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582
