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Defining Structural Correspondences

To either constrain or restrain to noncrystallographic symmetry the portions of the molecules which correspond to one another must be defined. In TNT this information is defined on the CLUSTER statement.

A cluster is a collection of chains, some portion of which have identical conformations. A cluster may contain many chains. Parts of each chain may belong to different clusters but no single residue may belong to more than one cluster -- The clusters must not overlap.

As an example consider a case where a hemoglobin molecule has crystallized in a form with one tetramer ( tex2html_wrap_inline917 ) in the asymmetric unit. The two tex2html_wrap_inline919 chains have the same structure, as do the two tex2html_wrap_inline891 chains. However, even though the tex2html_wrap_inline919 and tex2html_wrap_inline891 chains are similar there are significant differences. One would not want to restrain them to each other. We are left with two clusters, one for the tex2html_wrap_inline919 chains and another for tex2html_wrap_inline891 chains. The CLUSTER statements for this case would simply be

CLUSTER ALPHA CHAINS A1 A2
CLUSTER BETA  CHAINS B1 B2





Dale Edwin Tronrud
Wed Jul 5 13:21:03 PDT 2000