[buster-discuss] Rfree lower than R

[Clemens Vonrhein]

Hi Dirk,

how much does it drop? And does it do so in all resolution shells?

Also, remember that for strict (hard) NCS you need

 1. a PDB file of all 14 molecules: this is needed to generate the
    correct blurred solvent mask within BUSTER.

 2. the correct NCS operators in TNT hard-NCS format (see distributed
    examples): the operators are _from_ the prototype (e.g. chain A)
    _to_ the other 13 molecules (i.e. chain B, C, etc). So you need
    transformations (in TNT convention) for

      A -> B
      A -> C
      A -> D
      ...

 3. make sure that TNT isn't complaining about missing atoms (check
    the TNT geometry output link): this could mean something is not in
    synch between PDB file and TNT sequence file.


Hope that helps ...

Cheers

Clemens


On Tue, Jul 19, 2005 at 01:27:21PM +0200, Dirk Reinert wrote:
> Hi all,
> 
> I am encountering a pretty strange problem at the moment refining a 2.5A 
> structure with 14fold ncs (strict ncs, test set assigned in shells): 
> using BUSTER-TNT Rfree always drops down below R. This does not happen 
> when using CNS or REFMAC and I have not the slightest idea what the 
> problem is.
> 
> Thanks a lot for any clues
> 
> Dirk.
> 
> 
> -- 
> DIRK REINERT
>             Universitaet Freiburg
>             Institut fuer Organische Chemie und Biochemie
>             Alberstr. 21
>             D-79104 Freiburg
> 
>             Phone :  +49 761 2036061
>             Fax   :  +49 761 2036161
>             E-mail:  reinert (at) bio.chemie.uni-freiburg.de
> 
> _______________________________________________
> buster-discuss mailing list
> buster-discuss at globalphasing.com
> http://www.globalphasing.com/mailman/listinfo/buster-discuss
> 

-- 

***************************************************************
* Clemens Vonrhein, Ph.D.     vonrhein AT GlobalPhasing DOT com
*
*  Global Phasing Ltd.
*  Sheraton House, Castle Park 
*  Cambridge CB3 0AX, UK
*--------------------------------------------------------------
* BUSTER Development Group      (http://www.globalphasing.com)
***************************************************************