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 somebody
> will be able to guide me here.
>
AFAIK, CNS does not generate any geometry restraints for metal ions
*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
