On integrating direct methods and isomorphous replacement techniques .2. The quartet invariant estimate

被引:7
|
作者
Giacovazzo, C
Siliqi, D
机构
[1] DIPARTIMENTO GEOMINERAL,CNR,IST RIC SVILUPPO METODOL CRISTALLOG,I-70125 BARI,ITALY
[2] UNIV TIRANA,FAC NAT SCI,DEPT INORGAN CHEM,LAB XRAY DIFFRACT,TIRANE,ALBANIA
来源
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D O I
10.1107/S0108767395012189
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
In a preceding paper [Giacovazzo & Siliqi (1996). Acta Cryst. A52, 133-142], the joint probability distribution of seven pairs of isomorphous structure factors was derived. Its complicated mathematical expressions are here simplified by introducing the assumption that isomorphism is due to heavy-atom addition to the native structure. The reliability of the conclusive formula for calculated error-free data perfectly agrees with expectations. The formula, however, is not robust against lack of isomorphism and errors in measurements: in the paper, theoretical reasons are given justifying this behaviour. The use of the prior information on the heavy-atom structure markedly improves the formula, which then proves suitable for practical applications.
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页码:143 / 151
页数:9
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