Re: [ccp4bb]: finding solvent molecules....

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

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Subramanian Karthikeyan wrote:
> 
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> 
> Dear CCP4ers,
> 
>    I am working on 1.5A structure and the model building is completed. Now the problem is
> assigning the solvent. Most of the water molecules are fixed. Now I have a continious
> electron density above 3sigma. Definitely it should be more than a water molecule. I used
> the water template model to check in the Beilstein chemical database also, I checked
> the HICUP site too. But still I am not satisfactory with that model. Is there any way to
> check this or any tool available or any suggestion.
> 
>    Though this question is not related to CCP4, I am eager to know is there any option to
> do this in CCP4 software.
> 
> Thanks in advance
> 
> S.Karthik
> 
> S.Karthi
> Harvard Insitutes of Medicine
> BOSTON



 You need to start from the crystallisation medium, then once you have
some inkling about what it might be, you can use the new sketcher  to
sketch a ligand, and then test it against the density. This is
distributed in association with the new REFMAC5
  Eleanor Dodson

 
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Eleanor J.Dodson, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 44 49, work:  +44 (1904) 43 25 65
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