Open AccessIterative‐build OMIT maps: map improvement by iterative model building and refinement without model bias
Author(s) -
Terwilliger Thomas C.,
GrosseKunstleve Ralf W.,
Afonine Pavel V.,
Moriarty Nigel W.,
Adams Paul D.,
Read Randy J.,
Zwart Peter H.,
Hung LiWei
Publication year - 2008
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444908004319
Subject(s) - atomic model , computer science , algorithm , set (abstract data type) , iterative method , model validation , data mining , data set , measure (data warehouse) , biological system , artificial intelligence , data science , programming language , biology
A procedure for carrying out iterative model building, density modification and refinement is presented in which the density in an OMIT region is essentially unbiased by an atomic model. Density from a set of overlapping OMIT regions can be combined to create a composite `iterative‐build' OMIT map that is everywhere unbiased by an atomic model but also everywhere benefiting from the model‐based information present elsewhere in the unit cell. The procedure may have applications in the validation of specific features in atomic models as well as in overall model validation. The procedure is demonstrated with a molecular‐replacement structure and with an experimentally phased structure and a variation on the method is demonstrated by removing model bias from a structure from the Protein Data Bank.