Axel T. Brunger
brunger at LAPLACE.CSB.YALE.EDU
Fri Sep 20 20:58:18 EST 1996
The WA estimate obtained by check.inp is just an estimate. Your
free R indicates that 1.5 WA is better than the other two choices.
I suggest you go with 1.5 WA.
Tony Planchart wrote:
> I'm a bit puzzled about the x-ray data weight... I recently computed the
> weight for my data set (using 3.1) and set out to test the effect of the
> weight on the free and working R. These are the results I obtained:
> 0.5 * WA
> 1.0 * WA
> 1.5 * WA
> The SA protocol was pretty standard... NCS restraints (200 kcal); Init. temp. 3000;
> harmonics (10 kcal), etc. Data to 2.9 A (range 10 - 2.9).
> I don't believe the differences obtained are significant -- though I'm inclined to
> go with 1.5*WA although this is contrary to Axel's recommendation. I'm wondering
> if in my case this would make much difference and would like to know if anyone has had
> similar experiences, what you've done with the results, etc. Any advice is gladly
> Antonio Planchart, Ph.D.
> Dept. of Mol. and Cell. Biol.
> Harvard University
> 7 Divinity Avenue
> Cambridge, MA 02138
> Lab Phone (617) 495-5043
> Fax (617) 495-9613
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