NCS-restraints

Balasundaram PADMANABHAN paddy at atlas.rc.m-kagaku.co.jp
Mon Nov 27 02:18:13 EST 1995


Dear X-PLOR users:

I have tried to calculate SA omit map using 3 molecules (/asymmetric unit)
simultanesously, with/without ncs restraints. 

I don't know the following statements are correct or not.


Could you help me ?

Thanks

-Paddy

paddy at rc.m-kagaku-co.jp
------------------------------

REMARK Three-fold NCS-restraints  at 3.0 A resolution
REMARK Calculate SA omit map around residue 120 for all the 3 chains
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vector ident (store1) ((segid = "   A" or segid = "   B" or 
                         segid = "   C"))

                         {*omitted region*}
vector ident ( store2 ) ( byresidue ((store1) and residue 120 around 10.0 ))  

                         {*Define immediate surroundings of omitted region.*}
vector ident ( store3 )  ( byres ( ( store2 ) around 3.0 and not store1 ) )   

                       {*Exclude omitted region for empirical energy terms.*}
constraints interaction=( not store2  )=( not store2 ) end 

              {*Keep omitted region fixed during dynamics and minimization.*} 
constraints fix=( store2 ) end  
             
                                   {*Exclude omitted region for X-ray term.*}
xrefin
   selection=( not store2 )
end 


                     {*Apply harmonic restraints to immediate surroundings.*}
vector do ( harmonic=10. ) ( store3 ) 
vector do ( refx=x ) ( all )
vector do ( refy=y ) ( all )
vector do ( refz=z ) ( all )
flags include harm end

     
           {*The following dynamics and minimization sections represent the*}
           {*slow-cooling SA protocol.                                     *}   

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