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 <[email protected]>:
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
