Hi Leonard, I can see several possible explanations and to know which one fits your case I need to see the files. Please feel free to send me (directly, off mailing list) input and output models, data file, *.eff and *.log files and that will be a good start for me to look into this. Pavel On 8/2/23 07:42, Thomas, Leonard M. wrote:

Hello All,

A general questions though phenix.refine is being used for refinement.  A student I am working with has a structure that was solved and initially refined using TLS and NCS parameters.  They were given the structure to gain some experience in refinement and they have been asking me some questions, I was not involved in the initial work.  While everything seems to be happy and the model is correct with good refinement statistics for the most part one thing that I am unsure of is some of the heavier atoms (Phosphate and Sulfer) have very high temperature factors when looking at individual residues or ligands.  The temperature factors are at least twice as high as the lighter atoms they are associated with.

I am at a loss to explain what is going on, I really have not used TLS refinement a lot so there is that.  Resolution is about 2.5 angstroms with good completeness.

Thoughts?

Thank You in advance Len Thomas