Bayesian Methods for Macromolecular Phase Determination

9304674卡特这是一个项目，以适应X射线晶体定相方法的理论工作的基础上，G。Bricogne并将其应用于蛋白质结构测定。 直接目标是完成单斜晶型的结构的异丁烷合成酶使用最大熵外推和相位置换产生新的相位和对称化由一个已知的六倍非晶体学冗余来完善它们。 期望的是，非晶体学对称性平均，连同上面引用的技术代表足够的潜在的相位信息，以解决从头算的结构。 本提案涉及使用最大熵方法求解晶体结构的高级计算方法。 特别是，这些研究涉及晶体学定相问题，特别是涉及有缺陷的数据集，并可能导致消除对同晶置换方法的需要。 这些方法将被应用于单斜结构的右旋糖酐酰-t-RNA合成酶的结构解析。 ***

9304674 Carter This is a project to adapt X-ray crystallographic phasing methods based on the theoretical work of G. Bricogne and apply them to protein structure determination. The immediate goal is to complete the structure of the monoclinic form of tryptophane synthetase using maximum entropy extrapolation and phase permutation to generate new phases and symmetrization by a known six-fold noncrystallographic redundancy to refine them. The expectation is that noncrystallographic symmetry averaging, together with techniques cited above represent sufficient potential phase information to solve the structure ab initio. %%% This proposal deals with advanced computational methods for solving crystal structures using maximum entropy methods. In particular, these studies involve the crystallographic phasing problem, especially involving deficient data sets and may lead to eliminating the need for isomorphous replacement methods. These methods will be applied to solve the structure of monoclinic tryptophanyl-t-RNA synthetase. ***