manishag at webnii.nii.res.in
Wed Oct 11 04:36:54 EST 2000
Dear all !
i am refining the structure of complex in which the ligand lies across the
symmetry axis such that half portion of the ligand is generated upon
itself due to symmetry (only half the molecule of ligand lies in one
asymmetric unit, the other identicel half belongs to the symmetry realted
i have generated only half the molecule but during refinement, the two
halves are considered as short contacts by the programm and any further
refinement keeps pushing them apart.
i decided to fix the ligand molecule during refinement and
put off pvdw energy function only between the halves of the
that should effectively lower my Rf and Rcryst values , shouldn'it ?
but my refinement seems to follow to similar Rf and Rcryst wit or without
pvdw function put to zero.
Thanx for any suggestions!
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