Molecular replacement: the probabilistic approach of the program REMO09 and its applications.

The method of joint probability distribution functions has been applied to molecular replacement techniques. The rotational search is performed by rotating the reciprocal lattice of the protein with respect to the calculated transform of the model structure; the translation search is performed by fast Fourier transform. Several cases of prior information are studied, both for the rotation and for the translation step: e.

The (Fo-Fc) Fourier synthesis: a probabilistic study.

(F(o)-F(c)) and (2F(o)-F(c)) Fourier syntheses are considered the most powerful tools for recovering the remainder of a structure and for correcting crystal structure models. A probabilistic approach has been applied to derive the formula for the variance for the expected value of the coefficient (F(o)-F(c)). This has allowed a better understanding of the features of the difference Fourier synthesis; in particular, a subset of well phased reflections has been separated from the subset of reflections best phased by the standard F(o) Fourier synthesis.

The partial structure with errors: a probabilistic treatment.

The method of the joint probability distribution functions has been applied to the case in which observed (with errors) and calculated structure factors are available, the latter referred to a part of the structure with finite errors in the coordinates, the thermal parameters and the scattering factors. Results obtained by other authors are confirmed and generalized. A new relationship is found to estimate the parameter sigmaA, affecting the reliability of the estimates of cos(varphi-varphip).