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Dear Andre,
as a rule of thumb you should cut the resolution for shelxd in SAD where
the anomalous selfCC as reported by shelxc drops below 30%. The second
important figure is a correct solvent content for shelxe, but only
really if you do not use the current beta version of shelxe (available
upon email request to George Sheldrick or me) which is a lot less
sensitive to this parameter thanks to its autotracing.
Pick the correct solution by looking at the phs-files created by shelxe.
In my opinion this is much better (at least for "visual" people) than
looking at figures and statistics.
The phs-files can be loaded into coot after loading the .hat-files also
created by shelxe (if coot crashes when you load the hat-file, edit it
and remove everything below the first occurrence of the word "END").
Tim
On 11/11/2011 12:31 PM, Andre Godoy wrote:
> Hello everyone.
>
> I'm a begginer in crystallography, especially in EP and I'm trying to
> solve a structure by SAD. Right now I'm trying to solve the
> substructure on shelxD by running hkl2map, but I'm finding hard to
> chose between solutions. So I'm asking, what should by my solution
> criteria (CCall, number of diferent solutions, site occupancy, or
> something else...). Also, how I can choose the HA sites number and
> resolution cut-off. Many "tutorials" have different awnsers for those
> question, so I'm a little lost right now. Any help will be
> apreciated!!
>
> Best wishes to all
>
> Andre Godoy
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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