[phenixbb] how to convert .cif with multiple datasets

Pavel Afonine PAfonine at lbl.gov
Sat Jan 23 23:24:47 PST 2010


Hi Joe,

files with multiple datasets are not supported, sorry. At that moment 
when I was writing phenix.cif_as_mtz tool:

- there was less than 3-5% of files with multiple datasets;
- I had a different goal in my mind: phenix.cif_as_mtz was meant to be a 
tool to extract the data suitable for refinement. If you have a multiple 
data file at input, there is no robust way of deciding which dataset was 
used in refinement. So I decided to take a shortcut and ignore files 
with multiple datasets.

If I do it now, I would do it differently.

I think in your specific case, you should manually edit .cif file to 
leave only one dataset you are interested in, and then run cif_as_mtz 
tool to convert it into mtz. I know it's not the most elegant solution, 
but this is the first one I can think of.

Pavel.


On 1/23/10 11:05 PM, Zheng Zhou wrote:
> Dear phenix experts:
>
> I am using phenix.cif_as_mtz to convert a .cif file downloaded from
> pdb, but when I run
> ################################################
> phenix.cif_as_mtz   XXXX-sf.cif
>
> Sorry: Crystal symmetry is not defined. Please use the --symmetry option.
> ################################################
>
> Then I run
> ###############################################
> phenix.cif_as_mtz XXXX-sf.cif --symmetry=XXXX.pdb
> Multiple data sets found => ignored:  XXXX-sf.cif
>
> What should I do? Thanks for your help.
>
> Joe
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