Abstract：
:The present study reports the re-examination of the crystal structure of mannan I by the X-ray powder diffraction study combined with the miniature crystal model simulation. A primary objective of this study was to investigate an adequate chain staggering position along the fiber axis. Among the several crystal structure models proposed for mannan I, that derived from the electron diffraction study of the single crystals was adopted as a starting model. The X-ray crystallographic residuals were calculated for the single crystal structure at different chain staggering positions, while the ab projection was kept invariant. In a similar fashion, the miniature crystal models consisting of seven mannotetraoses were constructed, each having different chain staggering values and the three-dimensional structures of all the models were subsequently optimized by using the MM3(92) program without introducing any constraint. Both the X-ray residual and lattice energy plots with respect to the chain staggering position showed the common minima around the -0.25 x c chain staggering. The minimum models were subjected to a search for preferred orientations of O2 and O6 hydroxyl groups. It was found that the hydroxyl groups present inside the minicrystal tended to rotate into particular orientations during the structure optimizations to form the O5-H-O2 and O3-H-O6 intermolecular hydrogen bonds between the adjacent oligomers in an alternative direction.
journal_name
Int J Biol Macromoljournal_title
International journal of biological macromoleculesauthors
Yui T,Miyawaki K,Yada M,Ogawa Kdoi
10.1016/s0141-8130(97)00069-xsubject
Has Abstractpub_date
1997-10-01 00:00:00pages
243-50issue
3eissn
0141-8130issn
1879-0003pii
S014181309700069Xjournal_volume
21pub_type
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