STARANISO/PDBpeep server release v2.007 14-Nov-2023.

If unmerged data were read, the log10 of the upper tail of the χ2 cumulative probability for the merged intensities is displayed (i.e. larger negative values indicate poorer agreement between multiple measurements).  Then if values of the reflection redundancies were read, the asymmetric unit of the reciprocal lattice for the merged data is displayed, color-coded by the redundancy (axes: a*, b*, c*).  Hit 'h' for a table of the color code used.  Non-absent but unmeasured reflections inside the spherical diffraction cut-off are colored grey if deemed 'unobservable', i.e. outside the surface defined by the anisotropic diffraction limit surface of significant data, or dark blue if 'observable', i.e. inside this surface (such as in a cusp).  In all cases systematic absences are omitted.

The next plot shows the local mean I/σ(I) values; rejected measured reflections with a value below the cut-off threshold are red for individual I/σ(I) ≤ 3 or pink if > 3.  Accepted reflections above the threshold are color-coded by increasing value of the mean I/σ(I) using colors in order: orange, yellow, green, cyan, magenta and white.

IMPORTANT NOTE: If you don't see red points completely covering the outer spherical surface of this plot (ignoring any grey or dark blue points), it means either that there were good data beyond the edges of the detector, or (more likely) that an inappropriate diffraction cut-off (i.e. one which results in useful data being lost!) was applied during processing.

The local half-dataset correlation coefficient (CC½) [Karplus & Diederichs, 2012] and its Fisher transformation (Z(CC½)) are displayed next, followed by the Kullback-Leibler divergence (a measure of the amount of information gained from the data), and the mean(I/E[I]).

Next, the reflections at the anisotropic cut-off surface are displayed.  This uses a different color scheme:  unmeasured points are blue (inside the fitted surface) or cyan (outside); unobserved points are red (in) or green (out); observed points are orange (in) or white (out); the fitted ellipsoidal surface is in magenta.  Finally, the Debye-Waller factor in decreasing value outwards from the origin of reciprocal space using colors in order: white, magenta, cyan, green, yellow, orange & red.

Note that a subset of the functions provided by the following menu are replicated by keystrokes or mouse actions inside the black 3-D display window below (hit 'h' inside this window for on-screen help).  Scroll down at the top of this text and menu area to make the display window fully visible; then scroll up inside the title bar below to make the menu visible again (using the mouse wheel inside the display window moves the z-clipping planes).  Alternatively use the scrollbar on the right.
Mean I/σ(I)  
Cut-off surface  
Mean I/E[I]  
D-W factor  
All scenes  
Z-clipping planes near: 0 far: 100
Mean I/σ(I)wCC1/2DK-LCut-off surfaceMean I/E[I]D-W factor