Open AccessUnbiased three‐dimensional refinement of heavy‐atom parameters by correlation of origin‐removed Patterson functions
Author(s) -
Terwilliger T. C.,
Eisenberg D.
Publication year - 1983
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
eISSN - 1600-5724
pISSN - 0108-7673
DOI - 10.1107/s0108767383001592
Subject(s) - acentric factor , atom (system on chip) , yield (engineering) , correlation , multiple isomorphous replacement , correlation function (quantum field theory) , function (biology) , mathematics , crystallography , statistics , physics , chemistry , computer science , geometry , optics , thermodynamics , x ray crystallography , biology , spectral density , evolutionary biology , diffraction , embedded system
A procedure is presented for three-dimensional refine- ment of heavy-atom parameters without the use of phase information in the methods of single and multiple isomorphous replacement. This procedure is based on the Patterson-function correlation method of Ross- mann (Acta Cryst. (1960), 13, 221-226) except that the origins of the Patterson functions are now removed from this correlation and centric and acentric reflec- tions are treated separately. The resulting procedure is shown theoretically and by application to three test cases to yield accurate and essentially unbiased estimates of the occupancies, thermal parameters, and positions of heavy-atom sites.