yang li wrote:
> Hi:
> Now I need to input a heavy atom pdb file in the ccp4 interface, does
> ccp4 has a special format for all the programs in the package? I used
> heavy atom file from shelxd but it seemed not right. where can I get a
> model of such pdb file? Thanks!
>
>
SHELX has its own interpretation of the PDB format
If you run
pdbset xyzin shelxl.pdb xyzoutout shelxl-a.pdb
CHAIN A
end
some things get corrected and you get a CHAIN ID added
But you will need to add your spacegroup to the CRYST1 line by hand I
think..
Eleanor
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