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
