Do remember you can assign chirality as both.. This can be useful as
otherwise the refinement programs force the requested chirality and
espec at low resolution it can be hard to see any indication of error..
..
Eleanor
On 01/27/2012 09:06 AM, herman.schreu...@sanofi.com wrote:
Dear Debajyoti
On 27/01/12 09:45, herman.schreu...@sanofi.com wrote:
Does this also update the cif dictionary, or stays the change inside
coot?
It stays within Coot. It does not update the cif dictionary - IMHO, that
would be a Bad Thing - maybe you are just experimenting.
It creates new set of restraints
] Ligand chirality error
On 27/01/12 07:25, Debajyoti Dutta wrote:
>
>
>
> How to check the presence of improper chirality of a fitted ligand.
With Coot, Validate -> Incorrect Chiral Volumes
> Is there any way to get rid of such error.
Extensions -> Modelling -> Invert this Chiral Centre.
Paul.
On 27/01/12 07:25, Debajyoti Dutta wrote:
How to check the presence of improper chirality of a fitted ligand.
With Coot, Validate -> Incorrect Chiral Volumes
Is there any way to get rid of such error.
Extensions -> Modelling -> Invert this Chiral Centre.
Paul.
Dear Debajyoti,
The way I check the chirality is to compare the fitted compound with the
structural formula. In coot, I rotate the ligand such that it has the
same orientation as in the formula and check that the "out of plane"
group goes in the right direction. However, it happens quite often th
