igand. It's there a way to use something similar like FVAR in a pdb
> >> file?
> >>
> >>
> >>
> >>
> >> Dr. Matthias Barone
> >>
> >> AG Kuehne, Rational Drug Design
> >>
> >> Leibniz-Forschungsinstitut
stitut für Molekulare Pharmakologie (FMP)
Robert-Rössle-Strasse 10
13125 Berlin
Germany
Phone: +49 (0)30 94793-284
From: bogba...@yahoo.co.uk
Sent: Thursday, February 6, 2020 5:01:14 PM
To: Barone, Matthias
Cc: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] refineme
Sent: Thursday, February 6, 2020 5:01:14 PM
> To: Barone, Matthias
> Cc: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] refinement of 0.73A data in shelxl
>
>
> Hello, hope I can help.
>
>
> OK, so here is the disp table...
>
> SFAC C H CL N O
>
> DISP $C
(FMP)
Robert-Rössle-Strasse 10
13125 Berlin
Germany
Phone: +49 (0)30 94793-284
From: bogba...@yahoo.co.uk
Sent: Thursday, February 6, 2020 5:01:14 PM
To: Barone, Matthias
Cc: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] refinement of 0.73A data in shelxl
Hello, hope
hone: +49 (0)30 94793-284
From: bogbasic@yahoo.co.uk
Sent: Thursday, February 6, 2020 5:01:14 PM
To: Barone, Matthias
Cc: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] refinement of 0.73A data in shelxl
Hello, hope I can help.
OK, so here is the disp table...
SFAC
le-Strasse 10
13125 Berlin
Germany
Phone: +49 (0)30 94793-284
From: bogba...@yahoo.co.uk
Sent: Thursday, February 6, 2020 5:01:14 PM
To: Barone, Matthias
Cc: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] refinement of 0.73A data in shelxl
Hello, hope I can help
Tuesday, February 4, 2020 9:24:24 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] refinement of 0.73A data in shelxl
Dear Jon,
in SHELX(L), you can name your atoms foo and bar, or jon and doe, if you like.
The scattering factor is derived from the number next to the name. The name
AG Kuehne, Rational Drug Design
>
> Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP)
> Robert-Rössle-Strasse 10
> 13125 Berlin
>
> Germany
> Phone: +49 (0)30 94793-284
> --
> *From:* CCP4 bulletin board on behalf of Tim
> Gruene
esign
>
>
> Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP)
> Robert-Rössle-Strasse 10
> 13125 Berlin
>
> Germany
> Phone: +49 (0)30 94793-284
>
>
> From:Pavel Afonine
> Sent:Monday, February 3, 2020 7:14:25 PM
> To:Barone, Matt
>
>
>
> Dr. Matthias Barone
>
> AG Kuehne, Rational Drug Design
>
>
> Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP)
> Robert-Rössle-Strasse 10
> 13125 Berlin
>
> Germany
> Phone: +49 (0)30 94793-284
>
>
> From:Pavel Afonine
&
14:25 PM
To: Barone, Matthias
Cc: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] refinement of 0.73A data in shelxl
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 anisot
7:14:25 PM
To: Barone, Matthias
Cc: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] refinement of 0.73A data in shelxl
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
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
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
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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