On 28/01/15 21:05, ansuman biswas wrote:
Dear All,
I checked the Mg2+ B factor, and it was around 22. So, were the values
for F atoms. For AlF3, it was more than 50 for Al and more than 40 for
F atoms. I will take care about the occupancy. I hope that will fix
the small negative density.
Dear All,
I checked the Mg2+ B factor, and it was around 22. So, were the values for F
atoms. For AlF3, it was more than 50 for Al and more than 40 for F atoms. I
will take care about the occupancy. I hope that will fix the small negative
density.
When I inserted MgF in COOT using the code
Dear All,
I checked the Mg2+ B factor, and it was around 22. So, were the values for F
atoms. For AlF3, it was more than 50 for Al and more than 40 for F atoms. I
will take care about the occupancy. I hope that will fix the small negative
density.
When I inserted MgF in COOT using the code MGF
Hi Ansuman,
I think that the refinement is putting the atoms in the right place so
there is no 'exploding', 1.8 to 1.9A is the ideal length for Mg-F. Even
though you did not add Mg, if it is required for catalysis there must be
some around and this would then recruited into the MgF3-. As
Dear Ansuman,
I agree with Matthew that the refinement seems to be OK - the reason the
bonds are longer is because what you actually have bound is MgF3- and
not AlF3. MgF3- is a much better transition state analogue as it is
isosteric and isoelectronic with a transferring phosphoryl group. At
Dear Anusman -
It actually looks like the refinement didn't go so badly (the atoms are
all in electron density), it's just that the Al - F bond lengths are a
bit too long for Coot to draw them as bonds.
I don't know what the correct bond distances should be (consult the
literature and the
