Hi Agnieszka, I just replied to similar questions (see Re: [phenixbb] ADP: fix_wxu and wxu_scale): all applies here too. There can be lots of reasons for what you observe, and I think it will be inefficient if I start writing pages of text guessing. Alternatively, if you send me the data and model then I will have a look and may be find out what's happening in your specific case (if you decide to send the files please do so to my email address - not to the whole list). Pavel. On 1/24/11 8:30 AM, Agnieszka wrote:
Hello,
I have 1.96 resolution structure (RNA) which I refine with individual adp factors. I found that in some cases the differences of apd between the covalently bonded atoms is quite large, for example: phosphate 24 and one of the oxygen 33; O4' - 26 and C1'-18. In extreme case for the so4 anion is: sulphate atom 63 and one of the oxygen 31. Why is it happened? I was trying refmac and the b-factors are totally different (they are much bigger). Is it because of scaling and resolution?
thank you in advance,
Agnieszka Kiliszek