Hi , i just tried the extra information because I had a serious "overfitting" of my model. Roughly 10 % difference for 1.9 Ang. resolution and experimantal phasing. I thought maybe the extra information and the adjustment of the weighting parameters helps me to figure this out. A refinement using the experimental phases brings indeeed R values to a more reasonable difference (5 %). To be honest. I adjusted also the weight manually to a more stringent value (0,1 weighting term). I am not sure what of the both adjustments was the more important one, but after an adjustment of the model I could probably do the rest of the refinement without the additional phase information. For the record the my sharp Arp/Warp had already a difference of roughly 10 % and had already some overfitting. It was a bit strange for me but I thought it will be resolve during the manual model adjustment and refinement. I probably made a lot of wrong decisions in the beginning, but I have learned a lot at the end for the next structures; I hope at least.
Thanks for for this interesting disussion. Christian Am Montag 11 Oktober 2010 22:31:24 schrieb Tim Gruene: > Hello Pavel, > > thank you for the PDF file. When I search for the word "phase" starting > from page 24, all I find are "phenix.phase_and_build" and > "phase_and_build_params.eff" on p. 34, and they don't explain the problem. > > I agree that experimental phases are data, but they might be utterly noisy > data and therefore hinderous rather than helpful. > > I can easily integrate a data set to 1.0A and thus have data to 1.0A, if I > set the detector distance close enough, but if my crystal only diffracts > to 2A, the data between 2A and 1A only will do harm to the map. That's my > main point, not the meaning of TLS > > Cheers, Tim > > > > On Mon, Oct 11, 2010 at 12:52:03PM -0700, Pavel > > Afonine wrote: > > Hi Tim, > > > >> following this discussion, I was wondering how much sense it makes to > >> use TLS domains and experimental phases at the same time. > > > > I guess both things are completely irrelevant. With using experimental > > phases you bring in more data. And with using TLS you simply use a more > > adequate model for ADPs. It's explained here: > > > > http://www.phenix-online.org/newsletter/CCN_2010_07.pdf > > > > starting page #24. > > > > All the best! > > Pavel. >
