Florian Schmitzberger wrote:
> Dear All,
>
> I am encountering a problem when using Parrot (for combined density
> modification and non crystallographic symmetry (NCS) averaging) in ccp4
> 6.1.13, run via ccp4i.
>
> Parrot does not detect the (2-fold) NCS present among my heavy atom
> substructure with 20 seleniums (the pdb was output by Phaser-EP, single
> chain ID, and is read by Parrot from what I can tell). I have tried a to
> split the NCS related heavy atoms into separate chains, but Parrot does
> still not appear to detect any NCS (error message: WARNING: No NCS found
> from heavy atoms).
Can I try it?
> The Professs program seems to detect the NCS readily. Unfortunately, I
> don't think it is possible to input externally determined NCS operators
> into Parrot.
Yup, you can, but you have to 'run and edit com file'.
ncs-operator alpha,beta,gamma,x,y,z,x,y,z
First set of x,y,z are the centre of mass of the source molecule, second
are the target molecule. This info is provided by recent versions of
professs.
--
EMAIL DISCLAIMER http://www.york.ac.uk/docs/disclaimer/email.htm
|