On Monday, 22 August, 2016 22:35:31 Eleanor Dodson wrote:
> Hmm - I think it is risky to assume differences are deliberate! The most
> frequent scenario is one where the mol. repl. has found a best solution in
> P43 say, and people start refinement with the data processed file which is
> by default in P41
> Eleanor
I concur.
In case of disagreement after MR, the PDB file is more likely to be correct
than the mtz file. But the safest course is to force the user to choose
rather than relying on a refmac default either way.
Ethan
>
> On 22 August 2016 at 21:57, Tim Gruene <[log in to unmask]> wrote:
>
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> > Dear Eleanor,
> >
> > I prefer the current behaviour where refmac prefers the cell from the
> > mtz-file
> > over the one from the PDB file. The cell and SG from the mtz-file is
> > presented
> > in the GUI (at list in ccp4i it is). This acts as control.
> >
> > It is an extra and unnecessary step if I had to match the cell from the PDB
> > file with the one from the mtz file. Normally I am aware of any such
> > discrepancies.
> >
> > Best,
> > Tim
> >
> > On Monday, August 22, 2016 03:22:00 PM Eleanor Dodson wrote:
> > > Oh dear - Refmac still does not stop gracefully if the cell and SG in the
> > > reflection file and the coordinate file are different!
> > >
> > > In CCP4I2 it would be sensible to check before launching the job, but
> > > REFMAC should have a check as well
> > >
> > >
> > > Eleanor
> > - --
> > - --
> > Paul Scherrer Institut
> > Tim Gruene
> > - - persoenlich -
> > OFLC/102
> > CH-5232 Villigen PSI
> > phone: +41 (0)56 310 5297
> >
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--
Ethan A Merritt
Biomolecular Structure Center, K-428 Health Sciences Bldg
MS 357742, University of Washington, Seattle 98195-7742
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