try building (an autobuilding program like Arp-Warp comes to mind) and
refining the structure, then you'll know that you've solved the
structure for sure (or not).
or, if you'll permit a tongue-in-cheek reply:
stop bragging now, build and refine the structure, write the paper,
publish it and then brag about it...
Mark
Quoting Sean Gay <[log in to unmask]>:
> I have a 2.0A data set that I solved using an ensemble of 5 related
> structures in Phaser. My Z-scores for the solution are fantastic (RFZ=
> 28.7, TFZ=24.6), but my LLG is very negative (-698.2). The LLG
> increases by almost 800 (started at -1488.6) during the course of the
> run. The density for the solution is great and the solution model fits
> it very well. I'm wondering why the Z-scores and LLG contradict each
> other. Should I be happy with the large increase in LLG or should I be
> concerned about the final value still being negative?
>
> Sean C. Gay, PhD
> Postdoctoral Scholar
> Skaggs School of Pharmacy and Pharmaceutical Sciences
> University of California, San Diego
> 9500 Gilman Dr.
> La Jolla, CA 92093
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