Miller R, DeTitta G T, Jones R, Langs D A, Weeks C M, Hauptman H A
Medical Foundation of Buffalo, NY 14203.
Science. 1993 Mar 5;259(5100):1430-3. doi: 10.1126/science.8451639.
The Shake-and-Bake method of structure determination is a new direct methods phasing algorithm based on a minimum-variance, phase invariant residual, which is referred to as the minimal principle. Previously, the algorithm had been applied only to known structures. This algorithm has now been applied to two previously unknown structures that contain 105 and 110 non-hydrogen atoms, respectively. This report focuses on (i) algorithmic and parametric optimizations of Shake-and-Bake and (ii) the determination of two previously unknown structures. Traditional tangent formula phasing techniques were unable to unravel these two new structures.
“摇晃烘焙”结构测定方法是一种基于最小方差、相位不变残差的新型直接法相位算法，即最小原理。此前，该算法仅应用于已知结构。现在，该算法已应用于两个先前未知的结构，分别包含105个和110个非氢原子。本报告重点关注：（i）“摇晃烘焙”算法和参数的优化；（ii）两个先前未知结构的测定。传统的切线公式相位技术无法解析这两个新结构。
