期刊名称：Fibre Diffraction Review : the CCP13 Newsletter ; Software Development for Fibre Diffraction (Formerly The CCP13 Newsletter)
印刷版ISSN：1463-8401
电子版ISSN：1463-8401
出版年度：2004
卷号：12
出版社：CCLRC Daresbury Laboratory
摘要：This review briefly summarizes the recent development in fibre diffraction refinement of flexible filamentous systems using longrange
normal modes as adjustable parameters. Among all the long-range modes, the low-frequency bending modes were found to
contribute the most to the improvement of the refinement. The use of several low-frequency modes in the refinement decreased
significantly both R- and Rfree -factors, demonstrating the advantage of this procedure in achieving a good refinement without the
risk of over-fitting. Moreover, the study provided strong evidence that substantial errors in conventional refinements are due to
long-range deformations, especially the bending, of the filaments. These intrinsic deformations must be properly accounted for in
order to improve the refinement efficiency.
