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Refinement of the crystal orientation matrix for the flat‐cone diffractometer
Author(s) -
Wlodawer A.,
Sjölin L.,
Santoro A.
Publication year - 1982
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889882011388
Subject(s) - diffractometer , orientation (vector space) , matrix (chemical analysis) , basis (linear algebra) , cone (formal languages) , crystal (programming language) , crystallography , sample (material) , materials science , geometry , physics , crystal structure , mathematics , chemistry , computer science , algorithm , thermodynamics , composite material , programming language
A procedure for refining a crystal orientation matrix for the flat‐cone diffractometer is discussed. The positions of the centers of gravity of refections obtained during routine data collection are transformed in such a way that they can be used as input to the least‐squares procedures of Busing & Levy [ Acta Cryst. (1967), 22 , 457–464] or Shoemaker & Bassi [ Acta Cryst. (1970), A 26 , 97–101]. The orientation matrix can be refined on the basis of the positions of all observed reflections, and not only of a selected sample, thus increasing its reliability. The procedure is particularly suited for protein crystallographic studies, as it makes it possible to compensate for crystal movements encountered during data collection.