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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 modified data sets.
Best,
Tim
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
>
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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