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纯直接法是一种ab initio方法.它只用X射线实验得到的有原子分辨水平的母体数据和单胞中原子种类及数目就能解出小蛋白质的结构位相.目前流行的双空间法SnB和SHELX-D,根据整体极小化原理设计、运用倒易空间位相修正和正空间密度修饰交替叠代的策略已能解含1001个非H肽原子的溶菌酶结构.我们采用系统论和优化法的思想与结构不变量的概率分布理论相结合,研究成功了在倒易空间直接求解位相的系统优化法及程序SYSTEM-99.用它测定了0.110nm分辨率含1914个不重于S的非H肽原子的天花粉(TCS)结构的初始模型.
The pure direct method is an ab initio method, which can solve the structural phase of small proteins only by using the parental data of atomic resolution level obtained from X-ray experiments and the types and numbers of atoms in the unit cell. The popular double space method SnB And SHELX-D, according to the overall minimization principle design, the use of reciprocal space phase modification and positive spatial density modification alternate iteration strategy has been able to solve with 1001 non-H peptide atom lysozyme structure.We use the system theory and optimization And the probability distribution theory of structural invariants, the system optimization method and program SYSTEM-99, which successfully solve the problem of phase inversion in reciprocal space, have been successfully studied and used to determine the resolution of 0.110nm with 1914 non-weighted non-S The initial model of TCS structure of H peptide.