Hi Ivan-
Since you most likely have the data to back it up and I assume you have the
computational firepower to do it, why don't you run a full matrix refinement
in SHELX to get estimates of bond lengths and their deviations? It's worked
for me in calculating carboxylate C=O bond lengths to determi
To judge the significance of the value of a bond length, you cannot rely
on global measures of precision. You need the standard uncertainty of this
particular distance in this particular crystal. Refmac will not perform this
calculation for you. Shelxl will. It is certainly more cumbersome t
On Wednesday 16 September 2009 11:19:11 Ivan Shabalin wrote:
> Dear all,
>
> I have an atomic resolution (1.1Å) structure of enzyme with the bound
> cofactor NAD. During the analysis of the refined structure I found that
> important double C=O bond of the cofactor in the active site was slightly
>
Dear all,
I have an atomic resolution (1.1Å) structure of enzyme with the bound
cofactor NAD. During the analysis of the refined structure I found that
important double C=O bond of the cofactor in the active site was slightly
lengthened from standard 1.22Å to 1.26Å. Then I increased the sigma's
o
