PLATON/CALC SOLV

SOLV

PLATON offers two options for the detection and analyses of solvent accessible voids in a crystal structure.

SOLV is a faster version of VOID (at the price that no packing coefficient is calculated).
VOID, a more compute intense version, is useful when, in addition to the detection of solvent areas, a packing coefficient (Kitaigorodski, A.I. in Organic Chemical Crystallography, Consultants Bureau, New York, 1961), pp 107) is to be calculated.

The SOLV option is used as part of a SQUEEZE calculation. Some background information may be obtained from the paper Acta Cryst (1990) A46, 194-201.

See further under CALC VOID

The relevant keyboard instruction is:
CALC SOLV (PROBE radius[1.2]) (PSTEP n[6]) (LIST)

The default PROBE and PSTEP values will result in a grid search calculation for Solvent_Accessible_Volumes with grid steps of approximately 0.2 Angstrom.

NOTE: The FFT grid used in SQUEEZE is determined by the Hmax, Kmax & Lmax values (i.e. resolution) of the reflection set, subject to the requirement that the number of gridponts should be a power of two in each direction. The SOLV map SAV values are converted into those for the FFT map.

VOID TOOLS

PLATON HOMEPAGE

21-Sep-2023 A.L.Spek