Dear Brigitte,
Looking at the formulae it could be possible to get those results. Take an
example
below
Rho_cal = -0.11, 0.0, 0.05, 0.05
Rho_obs = -0.08, 0.01, 0.04, 0.04
R-fac = 0.02/0.0 = undefined
Correl = 0.0032 - (-0.0025*0.0025)
On Tue, Oct 4, 2011 at 11:21 AM, Adam Ralph adam.ra...@nuim.ie wrote:
Dear Brigitte,
Looking at the formulae it could be possible to get those results.
Take an example
below
Rho_cal = -0.11, 0.0, 0.05, 0.05
Rho_obs = -0.08, 0.01, 0.04, 0.04
R-fac = 0.02/0.0 =
Ooops (.03+.01+.01+.01)/(.19+.01+.09+.09) = .16
-- Ian
On Tue, Oct 4, 2011 at 12:22 PM, Ian Tickle ianj...@gmail.com wrote:
On Tue, Oct 4, 2011 at 11:21 AM, Adam Ralph adam.ra...@nuim.ie wrote:
Dear Brigitte,
Looking at the formulae it could be possible to get those results.
Take an
On Tue, Oct 4, 2011 at 7:14 PM, bkziervo...@uchicago.edu wrote:
Hi Adam and Ian,
Thanks for your help. If I re-calculate the R-factors with the correct
absolute values I get more reasonable values. However, I'm still a bit
confused because the output given by the Overlapmap program is
Thanks Ian, I'll keep posting :)
Brigitte
Original message
Date: Tue, 4 Oct 2011 21:19:40 +0100
From: Ian Tickle ianj...@gmail.com
Subject: Re: [ccp4bb] Calculate real-space R-factor/corr coeff for ligand
To: bkziervo...@uchicago.edu
Cc: Adam Ralph adam.ra...@maths.nuim.ie, CCP4
Hi,
I am trying to calculate real-space R-factors and correlation coefficients for
an array of different ligand conformations to find out which fits best in
experimental density. So far, I have been trying to use Overlapmap in CCP4
6.1.2 to do this, by correlating maps by residue and
