[ccp4bb]: summary: Selenomet (MSE) from "O" and Refmac5

[David Buckler <buckler@cabm.rutgers.edu>]

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Thanks for quick replies from Stefan Backstrom, Pete Dunten, Gerard, and Garib
in getting my SE back on track!
I forward this message to the o-info list for anyone interested.

The question:
Why were my Se atoms in coordinate files output from "O" (e.g., from Selenomet
-MSE) interpreted by Refmac5 as Sulfur?

Solution:
Refmac must read "SE" starting at either position 13 or position 77 in an ATOM
(or HETATM) record.
On the other hand, "O" outputs coordinate files with SE aligned with the
standard amino acid atom identifiers (starting in position 14) and atomic number
for the element in position 69 or 70 (for one digit or two-digit atomic numbers,
respectively).

So, the first ATOM record below will not be read properly by Refmac5; editing
this line to either of the formats in the second and third lines will work.

ATOM    198  SE  MSE X  26      16.208  48.882  45.142  1.00 13.97  16
ATOM    198 SE   MSE X  26      16.208  48.882  45.142  1.00 13.97  16
ATOM    198  SE  MSE X  26      16.208  48.882  45.142  1.00 13.97          SE

--

David R. Buckler

CABM/UMDNJ
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