ON THE APPLICATION OF THE MINIMAL PRINCIPLE TO SOLVE UNKNOWN STRUCTURES
ON THE APPLICATION OF THE MINIMAL PRINCIPLE TO SOLVE UNKNOWN STRUCTURES
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DOI：
10.1126/science.8451639
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发表时间：
1993-03-05
期刊：
影响因子：
56.9
通讯作者：
HAUPTMAN, HA
中科院分区：
文献类型：
--
作者：
MILLER, R;DETITTA, GT;HAUPTMAN, HA
结构确定的Shake-and-Bake方法是一种新的基于最小方差、相位不变残差的直接方法定相算法，被称为最小原理。以前，该算法仅适用于已知结构。这个算法现在已经被应用到两个以前未知的结构，分别包含105和110个非氢原子。本报告的重点是（i）算法和参数优化的摇烤和（ii）两个以前未知的结构的确定。传统的切线公式定相技术无法解开这两个新的结构。
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.