mea culpa,
in the protein.pdb there was a symmetry related water in the difference
density and sym switched off. So I didn't see it. In 089 I had opened a
protein.pdb without water....Such things can drive you crazy.
Best, Guenter
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Dear Paul,
First of all: I am a fan of coot 09.
But I just came across an example in my data where coot094 performs very
different (ie worse, sorry) than coot089 with regard to ligand fitting
into difference density.
I cannot place the ligand into the difference density in 094, although
the difference density is pretty clear and well defined. I had a try in
089. It was as easy as it should be in 089, no problem at all.
I have the impression that it is not due to the different potentials
used in both versions. It rather looks that 094 is interpreting the cif
(from acedrg) differently.
I used coot 094 from latest ccpem on my mac.
I am happy share the data off list. I will have a try with cifs from
other sources and will post my findings (if there are any...) to the list.
Best,
Guenter
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