On integrating direct methods and isomorphous-replacement techniques: triplet estimation and treatment of errors

Citation
C. Giacovazzo et al., On integrating direct methods and isomorphous-replacement techniques: triplet estimation and treatment of errors, ACT CRYST A, 57, 2001, pp. 571-575
Citations number
11
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ACTA CRYSTALLOGRAPHICA SECTION A
ISSN journal
01087673 → ACNP
Volume
57
Year of publication
2001
Part
5
Pages
571 - 575
Database
ISI
SICI code
0108-7673(200109)57:<571:OIDMAI>2.0.ZU;2-L
Abstract
The method of joint probability distribution functions has been generalized in order to include and treat different sources of error. The probability distributions of the isomorphous pairs (E-p, E-d) and of the two triples (E -ph, E-pk, E-pk, Eph+k, E-dh, E-dk, Edh+k) are obtained, on the assumption that the lack of isomorphism and the errors in measurements cumulate on the E-d variables. The conditional distributions of the two-phase and the thre e-phase structure invariants are derived, showing how the reliability of th e probabilistic estimates depends on the errors.