30 Dec
2015
30 Dec
'15
10:49 a.m.
Hi Pavel, Randy On this point:
In case of a group that contains several atoms, we will be looking at average of 2mFo-DFc and mFo-DFc map values at atom centers, and CC is computed as above using map values inside atom spheres. Maybe not use the average, but the minimum? In the spirit of George Sheldrick's PSMF (Patterson Symmetry Minimum Function) in the shelxd output.
phx