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2014 ; 70
(Pt 12
): 3290-8
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gab.com Text
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English Wikipedia
ACHESYM: an algorithm and server for standardized placement of macromolecular
models in the unit cell
#MMPMID25478846
Kowiel M
; Jaskolski M
; Dauter Z
Acta Crystallogr D Biol Crystallogr
2014[Dec]; 70
(Pt 12
): 3290-8
PMID25478846
show ga
Despite the existence of numerous useful conventions in structural
crystallography, for example for the choice of the asymmetric part of the unit
cell or of reciprocal space, surprisingly no standards are in use for the
placement of the molecular model in the unit cell, often leading to
inconsistencies or confusion. A conceptual solution for this problem has been
proposed for macromolecular crystal structures based on the idea of the
anti-Cheshire unit cell. Here, a program and server (called ACHESYM;
http://achesym.ibch.poznan.pl) are presented for the practical implementation of
this concept. In addition, the first task of ACHESYM is to find an optimal
(compact) macromolecular assembly if more than one polymer chain exists. ACHESYM
processes PDB (atomic parameters and TLS matrices) and mmCIF (diffraction data)
input files to produce a new coordinate set and to reindex the reflections and
modify their phases, if necessary.