Re: [ccp4bb]: mmCIF structure factors

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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Bakolitsa Constantina wrote:
> 
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> 
> Hi all,
> 
> Is there an easy way to convert mmCIF structure factors (as produced by CNS
> for PDB submission) into a more regular format? I can't use f2mtz because
> there's no regular Fortran-readable format; I even tried Excel but this
> gives tabs between columns making it again difficult for f2mtz input. Below
> is a typical extract from the file:
> 
> 1 1 1   0 0 28 18.3585 4.50144 o 1 1 1
> 1 1 1   0 0 29 0 0 h 1 1 1
> 1 1 1   0 1 5 171.554 2.04522 f 1 1 1
> 
> Many thanks,
> 
>         Tina
> 


 I cut off the 1 1 1  at the start, then you can use Free format to read
H K L F SIGF .

 If you want to interpret the Frre R flags you need to replace all f and
o appropriately..

 Is h the flag for missing? I would grep all of them out first.

 grep -i -v " h " mmcif.hkl > xxx.hkl will do it..

Eleanor

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