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Re: [ccp4bb]: Refining occ's of alternate configs: Which program?
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diane h peapus wrote:
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> Hi Everyone:
> I'm trying to refine alternate configurations of substrates
> in an active site. This was once possible in x-plor, so I'm
> using CNS. But the cns-bug-reporter told me that they haven't
> yet implimented the option to refine alternate configuration
> occupancies in CNS. As you can imagine, since it's my active
> site, my chemical arguement sorta relys on it. So, I need to
> find a program that will do it.
> I looked at the documentation for refmac, but don't see
> anything obvious in the docs or the examples that flags
> to refine occ's of alternate configurations.
> Can anyone tell me if refmac is the way to do this? Or is
> there some other program people would recommend that I didn't
> look at yet?
No easy way - if you have atomic resolutiin you can use SHELX; you can
refine B values and try to adjust occupancies to make sense of them -
you can look at low resolution Fo maps where the relative electron
density gives a clue..
Not sure how significant the resuults can be lower than 2A since B
factor and occupancy are so highly correlated.