March 11, 2016
The case of PDB files including hydrogens at calculated positions approximately doubles the number of atoms and thereby affects the Diffraction Precision Index (DPI) value. However since such stereochemically derived positions are not experimentally determined from the diffraction data the DPI formula for the number of atoms needs to be the non-hydrogen atoms number only. This has been corrected for this specific case on March 11, 2016.
|