High-resolution structure prediction and the crystallographic phase problem

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A feasible set approach to the crystallographic phase problem.

The connection between the crystallographic phase problem and the feasible set approach is explored. It is argued that solving the crystallographic phase problem is formally equivalent to a feasible set problem using a statistical operator interpretable via a log-likelihood functional, projection onto the non-convex set of experimental structure factors coupled with a phase-extension constraint...

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An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual reciprocal-space formulations of atomicity. The new algorithm implements atomicity constraints in real space, as well as intensity constraints in reciprocal space, by projections that restore each constraint with the minimal modification of the scattering density. To recover the t...

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ژورنال

عنوان ژورنال: Nature

سال: 2007

ISSN: 0028-0836,1476-4687

DOI: 10.1038/nature06249