[phenixbb] High Temperature Factors with TLS

[Pavel Afonine]

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
>