On the extrapolation of the magnitudes magnitude of E of the normalized structure factors E.
For each fixed reciprocal-lattice vector H, the correlation coefficient, rho H, of the pair (magnitude of EK, magnitude of EH-K), where the magnitudes magnitude of EK and magnitude of EH-K are presumed to be known, is itself positively correlated with magnitude of EH. Thus, the correlation coefficients rho H serve to mediate the transfer of information from one region of reciprocal space to another. In particular, the calculated values of the correlation coefficients rho H lead to estimates of the unknown magnitudes magnitude of EH, even when the latter lie outside the sphere of the experimentally observed magnitude of E s (extrapolation). The applications show that the procedure described here to carry out this extrapolation is superior to existing methods.
Xu
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Hauptman-Woodward Medical Research Institute, Buffalo, NY 14203, USA. xu@hwi.buffalo.edu
Hauptman
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D000465:Algorithms; D018360:Crystallography, X-Ray / Q000379:methods*; D010455:Peptides / Q000737:chemistry; D011336:Probability; D011506:Proteins / Q000737:chemistry
D010455:Peptides; D011506:Proteins