I think the error is in BALBES - there is a peak I guess at 0.95 0 0.01
but it must be too close to the origin to be a translation vector from
one molecule to another.
There are reasons for such peaks - sometimes spurious large terms in the
data..
but they dont usually represent true molecular translations.
Trust MOLREP!
Eleanor
Savvas Savvides wrote:
>
> Dear colleagues,
>
> For a particular MR problem I am dealing with, 'analyse_mr' suggests
> that there maybe a pseudo-translation vector as evidenced by the very
> significant non-origin peaks in the native patterson: e.g
>
> GRID 80 112 80
> CELL 104.8290 151.2840 109.4910 90.0000 118.1310 90.0000
> ATOM1 Ano 0.0000 0.0000 0.0000 181.08 0.0 BFAC 20.0
> ATOM2 Ano 0.9483 0.0000 0.0106 46.89 0.0 BFAC 20.0
> ATOM3 Ano 0.0517 0.0000 0.9875 46.89 0.0 BFAC 20.0
> ATOM4 Ano 0.9494 0.9911 0.0090 40.66 0.0 BFAC 20.0
> ATOM5 Ano 0.0506 0.9911 0.9875 40.66 0.0 BFAC 20.0
> ATOM6 Ano 0.0572 0.9911 0.0000 37.26 0.0 BFAC 20.0
>
> BALBES also reports a pseudo-translation vector at 0.951 0.000 0.007,
> i.e. very similar to the output from 'analyse_mr'.
>
> Yet, Molrep fails to recognize this possibility (in "auto' mode for
> the PST) claiming that the 0.125 limit for the peak height compared to
> the origin has not been reached. When I look at the output from
> 'analyse_mr' it is quite clear the peak is at 0.25 of the origin peak.
>
> Why is there such a discrepancy in the interpretation of the native
> patterson map?
>
> Best regards
> Savvas
>
>
> ----
> Savvas N. Savvides
> [log in to unmask] for Structural Biology and Biophysics
> Laboratory for Protein Biochemistry - Ghent University
> K.L. Ledeganckstraat 35
> 9000 Ghent, BELGIUM
> Phone: +32-(0)9-264.51.24 ; +32-(0)472-92.85.19
> Email: [log in to unmask]
> _http://www.eiwitbiochemie.ugent.be/units_en/structbio_en.html_
>
>
|