Weighting crystallography

Weights of Averaged Intensities

(19) . . E(Oi) = µI /ci. An often used expression for the uncertainty of Oi (Abrahams, 1974) is (20) .

Weights Based on The Model

The omission of observations is equivalent to assigning zero weights. Again, a bias may be introduced if the criterion for omission is based on dj

Enhancing Particular Features

Obtaining an unweighted least-squares fit between observed and calculated |F|2 is equivalent to obtaining an unweighted least-squares fit between observed

What are atomic parameters in crystallography?

Atomic parameters typically include coordinates, atomic displacement parameters (ADPs) and occupancies

In crystallography, refinement is crucial because of the phase problem: the accuracy of density maps relies on the accuracy of the phases of the structure factors

Why is refinement important in crystallography?

In crystallography, refinement is crucial because of the phase problem: the accuracy of density maps relies on the accuracy of the phases of the structure factors

Accurate phases are not observed and must be calculated from the model (Tronrud, 2004 )

More accurate maps may be obtained as the model becomes more accurate through the refinement


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