I absolutely agree. Most of the time, getting very good DFT results is actually far more difficult that getting the experimental results of cystollography itsel

I absolutely agree. Most of the time, getting very good DFT results is actually far more difficult that getting the experimental results of cystollography itself. They're both quite hard, and it depends on which techniques are applied, but getting computational methods to match with great quantum accuracy is very, *very* difficult. I know more about condensed matter physics and GW Bethe Salpeter approaches etc, than proteins, but the difficulty in getting good computational methods to work is still out of reach for ~95% of scientists even in that field.