On Sat, Apr 16, 2011 at 7:50 PM, Yuri
So I am inclined to reprocess my data in P 4 2 2. Are these "symptoms" of a possible wrong space group assignment? Is there something else obvious I am overlooking?
I don't know enough to comment on the systematic absences, but if Xtriage doesn't indicate any problems with the resolution cutoff, severe anisotropy, twinning, etc., my suggestion would be to look at the images to make sure you indexed them correctly. The command 'labelit.index' is your friend here - it will look for evidence of pseudotranslation in the diffraction patterns, which the integration software tends to overlook. Ignoring the weak spots in the images will usually still result in good scaling statistics and easy MR solutions, and probably won't trigger any warnings in Xtriage, but it will result in abnormally high R-factors. (I'm not sure how common this type of error is, but I once wasted several months trying to refine against incorrectly processed data, so it's always the first thing I suggest looking at.) (By the way, if you're using the Xtriage GUI, the summary tab may be a little misleading - interpreting the raw numbers is very subjective, and I tried not to make the feedback too alarmist. So the absence of obvious warnings may not mean that everything is okay. If you send the Xtriage log file to [email protected] we may be able to make a more definitive judgement.) -Nat