What are you assigning as FP and FPH? Can you send the complete command script?
You have set a "real occupacy to 1.0 which is not appropriate if FP and FPH are equal - it should be 0.000 But I await you complete script.. Eleanor Alpharyun Ni wrote: > Hi everyone! > > I have a problem when I use mlphare to refine against the anomalous data of > mir set. > > The following lines are what I set for one of my heavy atom sites: > > deriv AU wave 1.0391 fpr -15 fdp 10 > dcycle phase all refcyc all kbov all > exclude sigfph 3.0 > exclude diso 402.0 > atom AU 0.318 0.671 0.097 1.0 1.0 bfac 20.0 > atref AX ALL AY ALL AZ ALL AOCC 1 3 5 7 9 AB 2 4 6 8 10 > > > In my log file, I found I always have a very high Cullis R-factor for the > anomalous data, which means my anomalous data are useless. But as shown > in the scaleit output log file, the anomalous data should not be this kind of > bad. Here are some parts of the log file, > > 1/resol^2 Nref_a DANO_obs DANO_calc LOC_ano CullR_ano $$ > 0.007 53 15.9 2.9 16.32 1.03 > 0.015 195 19.4 1.9 19.40 1.00 > 0.026 410 15.2 0.9 15.13 1.00 > 0.040 681 18.5 0.6 18.49 1.00 > 0.057 1001 25.6 0.5 25.55 1.00 > 0.077 1402 17.4 0.3 17.43 1.00 > 0.101 1873 12.2 0.2 12.17 1.00 > 0.128 1542 12.2 0.1 12.23 1.00 > $$ > TOTAL 7157 16.1 0.4 16.08 1.00 > > > Could someone tell me what's the problem here? Did I set something wrong for > refining against anomalous data or did I do any mistakes here? > > Any comments would be helpful! Thanks! > > Regards, > Alphar Ni > > > >
