I am posting this a faculty member here. Please address any questions to her.
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Remembered earlier that if the "CL" is not shifted one place to the left, Shelx and probably most other programs treat it as carbon, i.e. its assumed to have 6 rather than 17 electrons. Trust occupancies OK, too ;-?Jon CooperOn 3 Feb 2020 18:26, "Barone, Matthias" wrote:
Hi Pavel
glad you wr
Hi Pavel
glad you write me. I was hoping you would read my post.
- Yes, protons are added, both on the protein as well as on the molecule
- I initially only refined protein and ligand anisotropically, now Im running a
refinement with all atoms anisotrp except Hs. This would then also be the sam
Hi Matthias,
did you use correct model parameterization and optimal refinement strategy
for the resolution? Such as:
- Add H atoms;
- Refine all but H atoms with anisotropic ADPs;
- Model alternative conformations (that one'd expect many at this
resolution);
- Add solvent (water, crystallization c
Dear all,
we have two 4-year PhD opportunities in our lab at the Department of
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Opportunities exist both for candidates with an interest in structural,
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I believe this is more than a fluke. It looks to me like a very powerful
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Best wishes,
Emmanuel Saridakis
- Original Message -
From: "Peter Stogios"
To: "CCP4BB"
Sent: Monday, 3 Februar
Hello, sorry if this is a really obvious question, but have you used the ANIS option? I remember it is good at cleaning-up difference density around halogen atoms that sort of resolution.Jon CooperOn 3 Feb 2020 11:08, "Barone, Matthias" wrote:
Dear ccp4 community
Im having some problems solvin
Maybe the figures were just contoured odd...but my recollection of a good
0.8 A map appearance is differentwhich might be consistent with the
high Rf...a look at the high res data or images/stats might help?
Best, br
On Mon, Feb 3, 2020, 14:58 George Sheldrick
wrote:
> Dear Matthias,
>
>
>
Dear Matthias,
That is very strange. First please repeat the shelxl refinement with the
occupancy of the offending chlorine(s) in the .ins file changed from 11
(i.e. fixed at 1.0) to 1.0 (i.e. freely refined starting from 1.0). If
that does not help I would be happy to look at it in confiden
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The maps look beautiful, but maybe the high resolution data is refining
poorly.
Not sure how to do this with phenix or SHELX but REFMAC gives you a plot of
and v resolution. You sometimes see wild divergence in some
resolution shells.
Looking at Rfactors v resolution can also highlight such probl
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The European Molecular Biology Laboratory (EMBL)
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