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Hi Kay,<br>
<br>
yes, it is missing in phenix.pdbtools. I will add it next week. <br>
<br>
I guess you can do it in phenix.refine by specifying f_prime and
f_double_prime in:<br>
<br>
refinement.refine.anomalous_scatterers {<br>
group {<br>
selection = None<br>
f_prime = 0<br>
f_double_prime = 0<br>
refine = f_prime f_double_prime<br>
}<br>
}<br>
<br>
The command would be :<br>
<br>
phenix.refine model.pdb data.mtz main.number_of_mac=0
strategy=group_anomalous main.bulk_sol=false export_final_f_model=mtz
main.outliers_rejection=false params<br>
<br>
where "params" file contains the above defined anomalous scatterer
parameters.<br>
<br>
Note, the Fcalc will correspond to whatever dataset you have in
data.mtz.<br>
<br>
Please let me know if you have any questions.<br>
<br>
Pavel.<br>
<br>
<br>
On 1/10/10 1:09 PM, Kay Diederichs wrote:
<blockquote cite="mid:4B4A4222.20408@uni-konstanz.de" type="cite">
<pre wrap="">Hi,
I like the way I can obtain Fcalc with phenix.pdbtools --f-model.
However I need to have the anomalous signal as well, for certain atoms,
and a given wavelength. This does not seem to be possible with
phenix.pdbtools. Is there a way to do this with phenix.refine ?
thanks,
Kay
</pre>
<pre wrap="">
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