分子モデル構築と構造精密化を行う新ソフトウェアの開発 Development of the New Software LAFIRE for Automatic Refinement
Structural refinement of macromolecules is difficult because the observation-to-parameter ratio is usually low (typically about 3-5) . In most cases, manual intervention is required in the multiple rounds as a complementary function to the refinement algorithms. This manual intervention including linking and/or extending the fragments of the initial model and fitting ill-matched residues using computer graphics, is both consuming time and requiring a great deal of expertise in crystallography.<BR>For realizing the manual-intervention-free refinement, we have developed a new automatic refinement software package, LAFIRE (Local-correlation-coefficient-based Automatic Fltting for REfinement program) . This software was designed to perform the whole process of protein structural refinement automatically with the refinement programs CNS or REFMAC5 from an initial model that can be approximate, fragmentary or even only main chain. By using LAFIRE, a full-or semi-automatic refinement process can be realized within a few hours or days. The overall strategies and methods used in LAFIRE are presented, and the future development of LAFIRE is also discussed here.
日本結晶学会誌 50(3), 218-223, 2008-06-30
The Crystallographic Society of Japan