Hi Stefan, you write "The diffraction pattern looks great, the 3.4A reflections are visible by eye and the edge of the detector is about 2.8A." and for the 3.4A data Mean((I)/sd(I)) in the highest shell is 2.3 .
I'm tempted to ask: what prevents you from using higher resolution data to, say, 3.2 or 3.0 A - what do you gain by throwing reflections away? Using higher resolution _will_ reduce overfitting, and should improve the model. In the presence of NCS, Rfree will be biased towards Rwork. In your case of high-order NCS, you might consider choosing the free reflections in thin shells in reciprocal space. HTH, Kay
