Dear All, I wonder whether someone has a quick authoritative answer (admitting a little rtfm or rtfc on my side might help) how refinement programs read and understand the charged symbols MG2+ for example and whether they properly use the corresponding scattering factor curves.
Does everyone read the 77-78 for element and 79-80 for charge, as PDB format states? I recall refmac does read 13-14 for the atom symbol at least w/o problem. How about the say 2+ in 15-16? In summary the question is - where do the various refi programs read atom and charge from - if they do, do they use the proper scat curve/coeff for ions? Thx, BR PS: I am aware that the difference atom/ion affects only the low sintol region of the scattering factor curve but it is still interesting to know..... ----------------------------------------------------------------- Bernhard Rupp [email protected] http://www.ruppweb.org/ ----------------------------------------------------------------- The hard part about playing chicken is to know when to flinch -----------------------------------------------------------------
