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B-factor refinement in v3.1 vs v3.851

Siska Vos -BIOCHEM vos at biosci.uq.edu.au
Sun Dec 7 17:11:56 EST 1997


>In article <3488A5B2.41C6 at biosci.uq.oz.au>, vos at biosci.uq.oz.au (Siska Vos)
>wrote:
>
>> Dear All,
>>
>> Has anyone experienced differences in B-factor refinement depending on
>> whether Xplor v3.1 or Xplor v3.851 is used?
>>
>> v3.851.  The weights, resolution range, sigma cutoff, etc are the same
>> in both.
>
>Which target functions are you using in each version?
>Keep in mind that the weights for different targets are very different.

I am using the Residual target function for Exray in each Xplor version.
The target standard deviations bsigma and asigma are also set to
bsigma=1.5 for m/c, bsigma=2.0 for s/c, asigma=2.0 for m/c, asigma=2.5
for s/c in both Xplor versions.

>Are you also using bulk sovent correction in 3.1?

Bulk-solvent correction in v3.1 (using the same values for k and B as those
calculated in v3.851 or using values determined in solscale.inp) does
not appear to improve the R-factors.

Siska Vos



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