On Fri, Apr 4, 2014 at 9:36 AM, Alastair Fyfe <[email protected]> wrote:
> The topic brings up a question that I've been wondering about for some > time, perhaps someone can enlighten me. Why is it not standard practice to > deposit map coefficients along with structure factors ? Unlike image > deposition there are no significant storage or file format issues. This > would preserve a record of the "final" refinement used for publication, > bypassing the impossible task of recording/reconstructing the program > version and options used. > There *are* file format issues, they're just very silly. I think the problem is that the PDB deposition service ignores most columns in MTZ files, even with standard labels that have not changed for years. If you deposit the reflections as mmCIF instead, and use the designated mmCIF dictionary items for your map coefficients (or Fcalc, phases, etc.), it will preserve them. For instance: http://www.rcsb.org/pdb/download/downloadFile.do?fileFormat=structfact&structureId=4OW3 I still don't think this solves the problem of faithfully recording the refinement protocol - how do you know what method was used to calculate the maps? -Nat
