I am not familiar with CNS restraints, but whatever the program restraints are - if you do a omit map, or just set the occupancies of the metal and its surroundings to 0.00 and do a few cycles of refinement, I believe any model bias will disappear and what you see will be pretty accurate description of the metal.
On Sat, 2012-05-12 at 08:48 -0400, Dave Roberts wrote:...
> However, I just want to make sure the metal environment is not due to
> the fact that I did something wrong in my refinement script - thus
> making it tetrahedral because it was refined as tetrahedral.
> I don't use CCP4 for refinement, I use CNS, but I'm hoping somebodyAFAIK, CNS does not generate any geometry restraints for metal ions
> will be able to guide me here.
>
*automatically*. You may want to make sure (if you didn't yet) that you
use a correct residue name, e.g. NI2 (and atom name NI+2) for Ni++. CNS
libraries would use different values for the radii and scattering
factors of these.
--
"I'd jump in myself, if I weren't so good at whistling."
Julian, King of Lemurs