Hi,
the exact answer to your question is here:
http://cci.lbl.gov/~afonine/for_ak/validation.pdf
In particular, your question below is spelled out is discussed staring
from slide #2.
Pavel.
On 12/14/09 7:50 AM, rui wrote:
> Hi, All,
>
> I have a general question for refinement. I tried to refine a dataset
> that is about 2.3A and got R/Rfree is about o.18/0.24. RMS(angles):
> 0.77, RMS(bonds): 0.003
> however, when I check with molprobity, There are still some outliers
> and some bad contact that is overlap > 0.4 A.
> Ramachandran outliers: 0.2% (Goal: < 0.2%)
> Ramachandran favored: 97.7% (Goal: > 98%)
> Rotamer outliers: 1.4% (Goal: 1%)
> C-beta outliers: 0 (Goal: 0)
> Clashscore: 14.16
>
> Generally speaking, should I remove all those bad contact or is there
> any miminum requirement that ok, the structure is acceptable? I know
> the refinement can be endless, but I just want to get an idea how far
> away I'm . Thanks.
>
> R
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