Isomorphous Replacement Programs
There are two major programs to determine, refine heavy atoms and calculate probability phases.
HATOMLSQ
HATOMLSQ is an Isomorphous replacement least squares and phasing program. Heavy atoms can be refined against selected parameters as desired. It calculates phases from all 'compounds' with joint probability. A given set of phases, for instance from molecular replacement, can be used to combine with other phase information. Non-crystallogpraphic symmetry can be used to refine the heavy atom parameters. [1]
Download HATOMLSQ source and man page (keyworded)
Download HATOMLSQ test files (keyworded)
Download HATOMLSQ source and man page (non-keyworded)
Download HATOMLSQ test files (non-keyworded)
[1] Rossman,M.G. 1976. The refinement of Heavy-Atom parameters in the Presence of Non-Crystallographic Symmetry. Acta Cryst. A32:774-780.
PATSOL
PATSOL is a Patterson map solution program [2-3]. This program searches heavy atoms with Patterson map (heavy atom and Bijvoet difference map for biological macromolecules). The procedure for Patterson map interpretation is automated and generalized, including the utilization of noncrystallographic symmetry which can be determined by a rotation function. This program was developed by Liang Tong.
Download PATSOL source and man page (keyworded)
Download PATSOL test files (keyworded)
Download PATSOL source and man page (non-keyworded)
[2] Tong,T. & Rossmann,M.G. 1993. Patterson-Map Interpretation with Noncrystallographic Symmetry. J. Appl. Cryst. 26:15-21.
[3] Argos,P. & Rossmann,M.G. 1976. Determining Heavy-Atom Positions using Non-Crystallographic symmetry. Acta Cryst. B32:2975-2979.