Hi Jens,
I do get the same results when running
sfall xyzin a.pdb hklout a.mtz mapout a.map <<EOF
MODE SFCAL XYZIN ATMMAP
RESO 100 2
SFSG P1
SYMM P21
NOSC
END
ie. enforcing P1 for the structure-factor calculation. The density map
(on MAPOUT) is on top of the atoms as expected. Unfortunately,
the output MTZ file then has a hemisphere of data (P1) ... which is
probably not what you want.
If I remove the SFSG P1 card (ie let SFALL decide on the SG for
SF-calculation itself): the ATMMAP generated for a.pdb is just wrong - it is
missing density for the
35.753 7.581 -12.182 1.00 5.91
atom. As Kay says: maybe an issue with atom sorting ... or in the PDB
reading via MMDB?
It would be interesting to see if this issue is only for SFSG P21 or
also for other non-P1 cases, eg. P212121.
Cheers
Clemens
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* Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com
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