[phenixbb] Max_reasonble_bond_distance error in phene.resl.space.refine

Rune Thomas Kidmose rtk at mbg.au.dk
Tue Nov 14 06:49:35 PST 2017

I have been playing around with phenix.real.space.refine as part of a small pipeline I am making for EM structures.

Testing various deposited EM structures and their corresponding maps, within my pipeline, I sometimes run in to the below error:

RuntimeError: Bond distance > max_reasonable_bond_distance: 79.8663 > 50:

Followed by a list of distances between, what I am assuming is, atom numbers and the actual distance.

I can get past it simply by changing the max_reasonable_bond_distance for the run to, in this case, 80.

But I tend to see, that the final results gets significantly worse when I use this bypass.

This is based on very similar models going through the pipeline, where the ones which yields the error, scores much worse when using the above mentioned bypass, compared to the models that showed no max_reasonable_distance_error.

So I was wondering:

A: What does "max reasonable bond distance" actual mean?

B: Any ide what I can do, to avoid running into this bond distance problem? I know the latter is asking a lot, as I have not disclosed any of the details surrounding how the error arose etc. but if such info is needed, I would prefer to do so off list and then return with the solution on list, if possible. Maybe I was hoping for a setting that ignores the outliers, without changing the max value. But that all depends on, what the setting actual is, which I dont know



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