蛋白质晶体学中的直接法研究凝聚态物理专业论文.docxVIP

AbstractAbstract Abstract Abstract The program OASIS which conbines direct methods with conventional protein crystallographic methods has been proved very successful for phasing of portein diffraction data． In this papeL we develop the methods and the program from theory,application and automation， which are included in this paper． 1，One of the essential points of the direct—method SAD phasing for proteins is to express the bimodal SAD phase distribution by the sum of two Gaussian functions peaked respectively at 纸”+I△仇I and仇”一I△纬1．The probability for△纯being positive(P+)can be derived based on the Cochran distribution in direct methods．Hence the SAD phase ambiguity can be resolved by multiplying the Gaussian function peaked at仇”+I△仇J with P+and multiplying the Gaussian function peaked at纸”一I△仇}with P(i P+)．Direct—method SAD phasing has been proved powerful in breaking SAD phase ambiguities，in particular when anomalous—scattering signals are weak．However，the approximation of bimodal phase distributions by the sum of two Gaussian functions introduces considerable errors．In this paper we show that a much better approximation can be achieved by replacing the two Gaussian functions with two von Mises distributions．This new method leads tO significant improvement of the efficiency of direct·method SAD—phasing． 2，In this paper,we create a new mode to Combine SAD／SIR iteration and MR iteration in partial—model extension of proteins．There are two kinds of dual-space partial—model extension which involve the direct—method program OASIS．The first kind，named SAD／SIR iteration uses SAD／SIR information，while the second kind，named MR iteration does not use that information． In general，SAD／SIR iteration is more powerful since more experimental information is used． However,in most cases when protein structures are solved with the molecular replacement method，SAD／SIR information is not available．Thus the MR iteration is particularly useful for the completion of models from molecular