Hi Martyn,
>I think the question is where the error was made - seeing the uploaded file
> would clear this up. But it seems unlikely to me that the depositor saw a huge
> R factor discrepancy at the end of refinement and just blithely uploaded it.
> So scenario 3 :-
> PDB : we cannot reproduce
Hi Robbie,
>Which seems a sort of reasonable attitude to me.
> Not quite, the depositor has to give, i.e. type, the space group
what I don't get is why one needs to type in this information if it is
already present in both, model and data files? Any human typing is typo
prone. Ideally depos
Robbie Joosten wrote:
Hi Martyn,
I think the question is where the error was made - seeing the uploaded file
would clear this up. But it seems unlikely to me that the depositor saw a huge
R factor discrepancy at the end of refinement and just blithely uploaded it.
So scenario 3 :-
PDB : we
Dear users,
Validation of a structure showed a deviation in the
angle between atoms NH1-CZ-NE and NH2-CZ-NE in the
arginine residue. Several trials of modification of
the orientation failed to solve this problem. I also
confirmed by deleting the side chain and refining, it
confirmed the presence o
Hi Kavya,
Which validation program did you use? How big is the deviation (in sigma
values)? Is it the only outlier? What is your overall bond angle rmsZ?
Using external restraints is a bit over the top here, especially if it is the
only outlier. If your rmsZ is high (close to or over 1) then y
