Hi Jon,
- obviously, the model should not be manipulated once the final
statistics is obtained, or if it is manipulated, then the final
statistics must be re-calculated;
- I can't imagine someone thinking that hydrogens were refined
individually in a X-ray structure say at 2A resolution.
- also, it's much easier to remove H atoms later on, rather than add
them back the *exact same *way you did. I don't see any logic of making
the depositing information artificially less complete by removing hydrogens.
Cheers,
Pavel.
On 12/17/2008 3:53 PM, Jonathan Winger wrote:
Hi all-
Just wondering what the consensus is - should a structure refined with
riding hydrogens be deposited with the coordinates for the hydrogens
included? One could argue that, since they were used in the
refinement to obtain the model and statistics reported, they should be
included in the deposited pdb file. On the other hand, the presence
of hydrogens in the pdb file might lead some to think the hydrogens
were refined against density when they really weren't. Thoughts?
Thanks,
Jon
