[buster-discuss] cif file for a chromophore

[Guenter Fritz]

Hi Nicolas,

what do you use as input to generate the cif with grade, phenix.elbow, 
acedrg.
A smiles code, sdf or pdb?

I am working with fragments and many different ligands.  Smiles code are 
often the best format to use as input.
HTH
Best regards,
Guenter

> Dear Buster users,
>
> I am struggling in the refinement process of a fluorescent protein. 
> This protein is rsEGFP2. pdb code : 5O8A for example.
> In my cases, the chromophore (aka PIA). Has a slightly unexpected 
> conformation. The problem is I can't refine it properly using buster.
> I generate a cif file using several method (phenix elbow, using ccp4 
> and using your servers) no matter the way. Some of these cif files can 
> be use by buster, but I face two problems, depending of the file, the 
> PIA suffers from sever distortion, or reversely is not refined at all.
> To be honnest I try other refinement program (phenix refine or refmac) 
> and both looks to interpret the cif file in a different way. It means 
> that the PIA conformation looks from "fully exploded" to not pure 
> theoretical geometry.
>
> If somebody could help me with this cif file generation, I will be 
> more than happy.
>
> All the best,
>
> Nicolas
>
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