On Wed, May 29, 2013 at 2:37 PM, Mengbin Chen
I have R-merge values equal 0.000 from highest resolution shell (which corresponds to values larger than 1.000) in a data set processed by HKL2000, with redundancies higher than 10 (I know this may help in increasing R-merge). I am not sure if this is going to be a problem of Table 1 for the reviewers. Could you kindly drop me your suggestions?
Here is how to recalculate the statistics in Phenix: 1) in the "macros" tab of HKL2000, under "Scaling", type "no merge original index" 2) re-run the scaling - you will get a new .sca file in a different format, which contains unmerged (but scaled) intensities 3) in Phenix, run phenix.merging_statistics (under "Reflection tools" in the GUI) with the unmerged .sca file as input You can also input the unmerged data in the "Table 1" program in Phenix (which just runs phenix.merging_statistics internally). -Nat PS #1: You should probably email the HKL2000 developers in case they don't already know about this bug. PS #2: if you run xia2 instead, you automatically get both merged and unmerged data!