> > >If you do that then what chemical type you are going to put into that > rightmost column of ATOM record of PDB file? Note, that must be a valid > chemical element symbol so that you can use such PDB file to calculate > R-factors, maps and whatnot (Obviously, "X" would not work!). > > > > Why, Cl- of course! Call it “Echols’ chloride.” > > > > (And why not make every water into UNX for good measure as well?) > > > > Why not indeed, except that I would not call it water but "Dummy Atom" > with an element type of your choice. > > > > Because those blobs are most likely waters, it being 55 M or so! But > admittedly, unless their being actually waters is used to assert something, > I don’t think it matters that much. Most likely they are waters though. >
Specifying chemical element type is important because it is used to pull out correct form-factors when the PDB file is used to calculate structure factors. Say a choice between O vs U may make a huge difference for R-factors! Pavel
