Ren Z, Liang D C
National Laboratory of Biomacromolecules, Institute of Biophysics, Academia Sinica, Beijing, PRC.
Sci China B. 1992 Jul;35(7):783-90.
Based on the molecule-packing theory, we defined a molecule-packing function expressing the compatibility of packing among the symmetry-related molecules in a unit cell. A computer program imitating the close-packing of molecules in the objective crystal lattice and giving the function value of each rotation and translation of the molecule in the unit cell was performed, and it therefore made the close-packing of molecules express quantitatively. This method not only could judge a correct solution from several peaks of the rotation or translation function but it may also independently, quantitatively and quickly solve some specific problems of rotation and translation. Using known structure of despentapeptide (B26-B30) insulin as an example, the effectiveness of this method and its program was inspected, and this method was successfully applied to solving the translation problem of the unknown structure of deshexapeptide (B25-B30) insulin. The molecular close-packing method proved by the results of R-search and electron density maps is relatively independent of the molecular replacement method, though an effective complement of it.
基于分子堆积理论，我们定义了一个分子堆积函数，用于表达晶胞中对称相关分子间堆积的相容性。执行了一个计算机程序，该程序模拟目标晶格中分子的紧密堆积，并给出晶胞中分子每次旋转和平移的函数值，从而使分子的紧密堆积得以定量表达。该方法不仅能够从旋转或平移函数的多个峰中判断出正确解，还能够独立、定量且快速地解决一些特定的旋转和平移问题。以去五肽（B26 - B30）胰岛素的已知结构为例，检验了该方法及其程序的有效性，并成功将此方法应用于解决去六肽（B25 - B30）胰岛素未知结构的平移问题。尽管分子紧密堆积法是分子置换法的有效补充，但由R - 搜索结果和电子密度图证明，该方法相对独立于分子置换法。
