WA(xray)

[Axel T. Brunger]

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.

Axel Brunger


Tony Planchart wrote:
> 
> Hi,
> 
> 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
>   Rfree=31.7%
>   Rwork=28.4%
> 
> 1.0 * WA
>   Rfree=31.3%
>   Rwork=27.3%
> 
> 1.5 * WA
>   Rfree=31.0%
>   Rwork=26.7%
> 
> 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
> accepted.
> 
> Tony
> 
> 
> ______________________________
> 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