Re: [ccp4bb] High Temperature Factors with TLS

[Rezaul Karim]

If  the correct atoms are in place, resetting the b factors of those atoms/residues to a constant e.g. 5.00 and refining in phenix with individual B-factors ON should take care of these. Best, Reza Sent from my iPhone On Aug 2, 2023, at 7:42 AM, Thomas, Leonard M. <lmtho...@ou.edu> 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 Leonard Thomas, Ph.D. Biomolecular Structure Core, Director Oklahoma COBRE in Structural Biology Price Family Foundation Institute of Structural Biology University of Oklahoma Department of Chemistry and Biochemistry 101 Stephenson Parkway Norman, OK 73019-5251 Office: (405)325-1126 lmtho...@ou.edu http://www.ou.edu/structuralbiology/cobre-core-facilities/mcl To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1