Difference of XPLOR3.1 and 3.851
wangx at DELTA.OMRF.OUHSC.EDU
Fri Apr 10 13:54:11 EST 1998
I'm refining a 2.9A structure by using XPLOR-3.851 and evaluate my current
model with PROCHECK and have poor G-factor of Chi1 (-1.2), Chi1-chi2 (-0.9),
and Chi3 & chi4 (-0.7).
Then I tried XPLOR-3.1 to do a conventional positional refinement. The
G-factors become much better. All of them are beyond -0.5 and looks reasonable.
I don't know what the problem is for XPLOR-3.851. I guess the advantage of
XPLOR-3.1 is all polar hydrogen atoms are included in the model for
calculation, then it's limited for side-chain atoms to move. And there are no
H-atoms included in model for XPLOR-3.851. Is this the reason?
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