Sounds like what you are trying to do is similar to an old jiffy script
of mine:
http://bl831.als.lbl.gov/~jamesh/pickup/local_corr.com
My purpose was to compute the correlation coefficient (CC) for a bunch
of different rotamers of a side chain, but I think the script will work
for you "as is"
ou
know how to use SFALL ATMMAP? I tired to test overlapmap's residue
correlation but did
not work properly.
Adam
- Original Message -
From: "Ian Tickle"
To: "Adam Ralph"
Cc: CCP4BB@jiscmail.ac.uk
Sent: Wednesday, 5 October, 2011 11:36:30 AM
Subject: Re: [ccp4
ap's residue
> correlation but did
> not work properly.
>
> Adam
>
>
>
> - Original Message -
> From: "Ian Tickle"
> To: "Adam Ralph"
> Cc: CCP4BB@jiscmail.ac.uk
> Sent: Wednesday, 5 October, 2011 11:36:30 AM
> Subject: Re: [cc
On Wed, Oct 5, 2011 at 11:03 AM, Adam Ralph wrote:
> Hi Brigitte,
>You are correct, the columns labeled Fobs and Fcal refer to density. The
> columns should be: averaged density for Obs and Cal for the main chain, then
> averaged density Obs and Cal for the side chains. I have included a vers
Hi Brigitte, You are correct, the columns labeled Fobs and Fcal refer to density. The columns should be: averaged density for Obs and Cal for the main chain, then averaged density Obs and Cal for the side chains. I have included a version of overlapmap that calculates the R-factor correctly and h
Hi,
On Tue, Oct 4, 2011 at 1:55 PM, Brigitte Ziervogel wrote:
> (...)
> Any suggestions or ideas of better ways to score ligand fits are
> appreciated, thanks.
>
another alternative:
phenix.model_vs_data model.pdb data.mtz comprehensive=true
will list triplet of numbers: {map CC, 2mFo-DFc val
Hi,
I am using the program Overlapmap to calculate real-space R-factors and
correlation coefficients in order to find ligand conformations that fit best
within the density.
I'm confused by the Overlapmap output, which includes "Fobs" and "Fcalc" values
that are used to calculate the R-factors
