Open AccessAutomated structure solution, density modification and model building
Author(s) -
Terwilliger Thomas C.
Publication year - 2002
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444902016438
Subject(s) - computer science , basis (linear algebra) , model building , atom (system on chip) , process (computing) , algorithm , scheme (mathematics) , mathematics , physics , quantum mechanics , geometry , embedded system , operating system , mathematical analysis
The approaches that form the basis of automated structure solution in SOLVE and RESOLVE are described. The use of a scoring scheme to convert decision making in macromolecular structure solution to an optimization problem has proven very useful and in many cases a single clear heavy‐atom solution can be obtained and used for phasing. Statistical density modification is well suited to an automated approach to structure solution because the method is relatively insensitive to choices of numbers of cycles and solvent content. The detection of non‐crystallographic symmetry (NCS) in heavy‐atom sites and checking of potential NCS operations against the electron‐density map has proven to be a reliable method for identification of NCS in most cases. Automated model building beginning with an FFT‐based search for helices and sheets has been successful in automated model building for maps with resolutions as low as 3 Å. The entire process can be carried out in a fully automatic fashion in many cases.