It also highlights the problem with looking at plots rather than numbers
- there is still a place for them in a graphical age.
In one of the molrep outputs - the one confusingly labelled *.doc I
think - it lists each peak and its symmetry equivalents.
So I guess you would find that peak 1 is the 3 fold with Kappa = 180 and
Peaks 2 2a etc are the two folds (kappa = 180) perpendicular to the 3 fold.
Polarrfn, Amore, almn, phaser all have a similar output but rather
easier to find in the log files..
These peaks often smear over many sections as you have noticed..
Eleanor
Ian Tickle wrote:
This nicely illustrates the danger of using too low resolution data to
compute the SRF (I'm referring to an earlier BB discussion on this
subject, where it was suggested to cut out the high resolution data,
against, it seems to me, all rationale). You should be using as high
resolution valid data as possible (it goes without saying that using
rubbish data at any resolution won't help!).
Additionally I always sharpen SRF maps (and depending on the sequence
similarity the XRF sometimes also) by using E's (from Ecalc) instead of
F's in order to magnify the contribution of the high res data. This
reduces the peak widths somewhat (though not as much as one might think)
and reduces the chance of this kind of mis-interpretation. In the case
of complicated NCS with many peaks it may also enable you to see
important detail you might otherwise have missed.
The 3-fold peak will be *very* strong, it's crystallographic after all:
seeing it 'leaking' onto adjacent sections and even stretching as far as
the kappa=180 section is common, particularly with low resolution data
and/or using F's.
As I said 4-fold NCS is extremely unusual, in fact I'm not aware of a
single example, thought I guess there must be some. 4 mols arranged in
222 NCS is of course very common.
Cheers
-- Ian
-----Original Message-----
From: [email protected] [mailto:[email protected]]
On
Behalf Of Francis E Reyes
Sent: 22 July 2009 02:53
To: Charlie Bond
Cc: CCP4 bulletin board
Subject: Re: [ccp4bb] Self Rotation map in R32?
On Jul 21, 2009, at 7:50 PM, Charlie Bond wrote:
By 'on the same scale' do you mean it is 40% of the height of the
K=120 peak?
Could it be a 'tail' of the kappa=120 degree peak? If you look at
95, 100, 110 etc does the peak persist and get stronger? I'm not
sure how meaningful this would be, but I just had a look at the
polarrfn output of a C2 dataset and I can still see 40% of the K=180
peak present at K=150.
Cheers,
Charlie
Hmm It does look like it's the strongest in the kappa=120 slice. If
the 3 fold is that strong it would also explain how I also observe the
same peak in the kappa=180 slice.
FR
---------------------------------------------
Francis Reyes M.Sc.
215 UCB
University of Colorado at Boulder
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