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Using RESI in Olex2

Author: OlexSys Ltd/25 September 2013/Categories: Documentation, Constraints and Restraints

The RESI command is very frequently used in macromolecular crystallography, where there are large numbers of equivalent fragments present in the structure (amino acids, for example). With the RESI instruction, atoms in different 'residues' can have the same name and all atoms can be addressed at the same time. This concept can also be useful in small-molecule work. The RESI command is fully supported by Olex2.
  • Select all atoms you wish to be in the first residue, then type RESI 1
  • Then select all atoms you want have in the second (equivalent) residue, making sure you select them in the same order, and type RESI 2
  • Rename the atoms in one of the residues (press F3 to see the atom labels). To do this, type name -r and then click on all atoms in the residue in turn.
The atoms names in the other residue will automatically change. Now you can try the following, to display the best plane though each residue: sel resi 1 mpln -r sel resi 2 mpln -r If you want to restrain some distance, you can use the following syntax: / sadi _* N1 C6 The forward slash (/ ) is a shortcut for 'addins' -- i.e. anything that is typed after the slash and a space will be added to the ins file as you type it. In this example, all distances between N1 and C6 will be restrained to be the same in all residues.    
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