> The only advantage of a large, positive, number is that it would create > bugs that are more subtle.
Although most of the users on this BB probably know more about the software coding, I am surprised that bugs--even subtle ones--would be introduced by residues flagged with 0 occupancy and b-factor = 500. Can you elaborate/enumerate? I think that the worst that could happen is that the unexperienced yet b-factor-savvy user would be astonished by the huge b-factors, even if he did not realize they were flags. At best, being surprised at the precise number 500, he would look into the pdb file and see occupancy = zero, google it, and learn something new about crystallography. > The fundamental problem with your solution is that you are trying to > cram two pieces of information into a single number. Such density always > causes problems. Each concept needs its own value. What two pieces of information into what single number? Occupancy = 0 tells you that the atom cannot be modelled, and B=500 is merely a flag for same, and always goes with occ=0. What is so dense? On the contrary, I think the info is redundant if anything... > either. You can't out-think someone who's not paying attention. At > some point you have to assume that people being paid to perform research > will learn the basics of the data they are using, even if you know that > assumption is not 100% true. Well, the problem is not *should* but *do*. Should we print bilingual danger signs in the US? Shouldn't we assume that people know English? But there is danger, and we care about sparing lives. Here too, if we care about the truth being abused or missed, it seems we should go out of our way. JPK -- ******************************************* Jacob Pearson Keller Northwestern University Medical Scientist Training Program cel: 773.608.9185 email: j-kell...@northwestern.edu *******************************************
