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SIPPEL,KATHERINE H wrote: > Thanks for all of the replies. It turns out with the updated COOT > that ANISOU cards require an element type (column 77-78). For the record, it is not fundamentally the update of Coot that has changed things, it's that recent versions of Coot use recent versions of mmdb which implements the PDB standard. > It will still open ATOM card lines without it, mmdb is somewhat forgiving and (I believe) infers elements from atom names. Hmmm... but not for ANISOU cards, I wonder if anything can be done... > hence the confusion. The > output pdb from SHELXL refinement doesn't write this column which > is why COOT was having issues. > ".. was conforming to the standard" I think you mean :-)