Since I am still developing the version of shelxe that does autotracing,
it is not yet on the shelx download site, but it is available from me
by email request. You will also need shelxc and shelxd. It appears to
perform best (in comparison with other programs) when the phase
information is weak (e.g. S-SAD or a MR solution for a small fraction
of the structure, as in Arcimboldo where it starts from a couple of
alpha-helices) and the resolution of the native data is about 2.5A or
better. For details of how it works, see Acta Cryst. D66 (2010) 479-485
(open access).
George
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582
On Mon, 1 Nov 2010, Rojan Shrestha wrote:
> Hello
>
>
>
> I have been using ARP/WRAP to trace the initial model. Now, I am interested
> to use SHELX for this purpose.
>
>
>
> Does somebody know that which package of SHELX can be used as the auto
> tracing of main chain?
>
>
>
> Regards,
>
>
>
> Rojan
>
>
