Experimental phasing: best practice and pitfalls

McCoy, A.J.; Read, R.J.

doi:10.1107/S0907444910006335

Figure 4
MIR probabilistic Harker diagram (notation as in Fig. 1

). (a) Contour plot showing components of the PDF. The component arising from the native is shown in black contours, the component arising from the first derivative is shown in red contours centred on H₁ (the point at the base of the red arrow) and the component arising from the second derivative is shown in blue contours centred on H₂ (the point at the tip of the blue arrow). The dashed black, red and blue circles indicate the measured values of the observed structure-factor amplitudes for the native, first and second derivatives, respectively. (b) The PDF [the product of the three components in (a)] is shown in dark magenta contours. The `best F' F_B is shown as a black arrow. (c) Three-dimensional plot of the value of the PDF. The likelihood is given as the volume under the surface. (d) Plot of the likelihood as a function of the occupancy of the substructure for the second derivative (increasing amplitude of H₂). The maximum likelihood is marked with a dot. All other panels in this figure show the values of the parameters at the point of maximum likelihood. (e) The PDF for the phases of the true structure factor F is shown in dark magenta and the PDF reconstructed from the four HL coefficients is shown as a black curve. (f) Bar chart showing the relative values of the four Hendrickson–Lattmanm coefficients A, B, C and D.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 66| Part 4| April 2010| Pages 458-469

https://doi.org/10.1107/S0907444910006335

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