ncs input files, request

Gerard Kleijwegt gerard at rigel.bmc.uu.se
Mon Nov 13 11:41:48 EST 1995


In article <487f0k$9p9 at mserv1.dl.ac.uk>, <PHEIKINH at ala.btk.utu.fi> writes:
|> Dear xplor users,
|> 
|> Could someone send me an example input file to add strict ncs to refinement.
|> I have tryed to add them, but I am obviously doing something wrong
|> because the R-factor rises 10% compared to using restraints only.
|> ( the subunits are identical and generated 
|> from each other, so there should be no difference)
|> Why in the manual example input, they give the xncsrel twice, to both
|> directions?
|> 
|> Pirkko Heikinheimo
|> Centre for Biotechnology
|> Turku, Finland
|> pheikinh at btk.utu.fi


EXAMPLE xplor_ncs.include FILE (note: use at least six digits precision
for the rotation matrix elements even though that may be much more than
the accuracy of the operators allows):

---------------------------------------- 8< cut here --------------------------------

REMARK Created by XPAND V. 950220/0.6 at Wed Apr 5 02:11:57 1995 for user gerard

 { Invoke strict non-crystallographic symmetry }

 ncs strict

   { ==> Assuming identity skew matrix }

   skew
     matrix = ( 1.000000 0.000000 0.000000 )
              ( 0.000000 1.000000 0.000000 )
              ( 0.000000 0.000000 1.000000 )
     translation = ( 0.0000 0.0000 0.0000 )
   end

   { XNCS gives the NCS operators inside the crystallographic asymmetric unit }

   xncsrel { #  1 }
     matrix      = (      1.000000     0.000000     0.000000 )
                 = (      0.000000     1.000000     0.000000 )
                 = (      0.000000     0.000000     1.000000 )
     translation = (        0.0000       0.0000       0.0000 )
   end { xncsrel  #  1 }

   xncsrel { #  2 }
     matrix      = (     -0.999975    -0.007031     0.000607 )
                 = (     -0.001344     0.105235    -0.994447 )
                 = (      0.006928    -0.994423    -0.105242 )
     translation = (       33.0060      35.1605      22.2758 )
   end { xncsrel  #  2 }

   { xncsrel end }

   { NCSR gives combinations of spacegroup and NC symmetry plus translations  }
   { for (almost) proper evaluation of crystal contacts.  Note that not *all* }
   { such relations can be specified !!! }

   ncsrel { #  1 }
     { from NCS #  1 -> NCS #  1 SGS #  1 T=( -1,  0,  0) DIST =     49.6 A }
     matrix      = (      1.000000     0.000000     0.000000 )
                 = (      0.000000     1.000000     0.000000 )
                 = (      0.000000     0.000000     1.000000 )
     translation = (      -49.6000       0.0000       0.0000 )
   end { ncsrel  #  1 }

   ncsrel { #  6 }
     { from NCS #  1 -> NCS #  2 SGS #  1 T=( -1, -1,  0) DIST =     48.6 A }
     matrix      = (     -0.999975    -0.007030     0.000608 )
                 = (     -0.001344     0.105237    -0.994446 )
                 = (      0.006927    -0.994422    -0.105243 )
     translation = (      -30.1667     -30.9608      22.2758 )
   end { ncsrel  #  6 }

   { ... etc. ... }

   ncsrel { # 17 }
     { from NCS #  2 -> NCS #  1 SGS #  1 T=(  1,  1,  0) DIST =     48.6 A }
     matrix      = (     -0.999975    -0.001344     0.006926 )
                 = (     -0.007029     0.105237    -0.994422 )
                 = (      0.000607    -0.994446    -0.105244 )
     translation = (       96.0709      84.8047      37.2896 )
   end { ncsrel  # 17 }

   { ncsrel end }

   ?

 end {ncs strict}

---------------------------------------- 8< cut here --------------------------------




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