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Refinement of multiple conformations in CNS isn't very straightforward,
so I try to save it
until the end of refinement. You probably forgot to edit your
refinement input files to tell
them that you have multiple conformations, eg:
{* select atoms in alternate conformation 1 *}
{===>} conf_1=(segid AC1);
{* select atoms in alternate conformation 2 *}
{===>} conf_2=(segid AC2);
hope this helps,
kmj
Jian Wu wrote:
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> CCP4 home page http://www.ccp4.ac.uk ***
>
> Hello everyone:
>
> Now I am refining a set of low-resolution data which contains my enzyme,
> an acyl-CoA and a drug and all is OK for the protein and the acyl-CoA.
> But the modest density indicates that the drug maybe exist with dual
> conformtions and the pocket nearby accomodate enough space for the drug
> to convert from one conformation into another.
>
> Using the "alternate.inp" in CNS, I generate the coordinate file and
> structure file and then adjust the two conformers to the 'correct
> places'. However, the two conformers locate near to each other and have
> an overlapping hexacyclic ring. So when I want to refine it in CNS, it
> tell me that the two conformers have conflicts on the hexacyclic rings
> and automatically 'push' them out from the density. : (
>
> I am wondering if you guys have the similar experience. Any suggestion
> and comments are welcome!
>
> Thanks in advance!
>
>
> --
> Jian Wu
>
> Ph.D. Student
> Institute of Biochemistry and Cell Biology
> Shanghai Institutes for Biological Sciences
> Chinese Academy of Sciences (CAS)
> Tel: 0086-21-54921117
> Email: [EMAIL PROTECTED]
>
>
