Solvent accessible volumes in a structure may be detected using the PLATON/SOLV utility. The PLOT option allows the graphical inspection of the solvent areas.

Two types of surfaces can be displayed:

  1. The boundary of solvent accessible volume. This is the volume used with the SQUEEZE algorithm to take the contribution of disordered solvent in that region to the structure factors into account.

  2. The boundary of the (smaller) 'Ohashi' volume. All points inside this volume are at least 1.2 Angstrom away from the nearest van der Waals surface. See Ohashi et al. J.Am.Chem.Soc. (1981), 103, 5805-5812.


Prior to the application of 'SOLV PLOT', atoms may be deleted using the 'DELETE ATOM' option on the ORTEP menu.

Example - Solvent Accessible Volume

Data files: squeeze.res and squeeze.hkl.

invoke: 'platon squeeze.res' and click on 'SOLV PLOT'.

graphical output (Red/Green stereo)

Example - Ohashi-volume

Data file: ohashi.cif.

1 - Invoke PLATON: platon ohashi.cif

2 - Set van der Waals Radius Co to 0.7 Angstrom with: SET VDWR Co 0.7

2 - Delete the atoms of the 'reactive group' with ORTEP/Delete atom/End

3 - Click on SOLV PLOT etc.



13-Mar-2002 A.L.Spek