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Dr. John Badger jb at MSI.COM
Tue Sep 8 17:32:19 EST 1998


 I think there must be something fundementally wrong with
 your X-PLOR calculations. A good test would be to plug
 your REFMAC refined model into X-PLOR and you should
 come out with reasonable R-factors (If you apply the X-PLOR
 anisotropic scaling and bulk solvent correction the results
 should be extremely comparable, but even without these they
 should not be so hugely different).

 In our trials with Maximum Likelihood implemented in X-PLOR 98.0 we 
 found a somewhat greater impact on the performance of 
 minimization-based protocols than torsion angle dynamics but
 even if you are using torsion angle dynamics without ML
 you should still have a good radius of convergence, especially
 with your high resolution data.

 John Badger
 Product Development Manager, Macromolecular Crystallography

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