Hello, is it definitely due to the TLS refinement? I guess you have tried without TLS and don't see the same effect i.e. the B-factors are more consistent. It would be good to know.
Best wishes, Jon Cooper. jon.b.coo...@protonmail.com Sent from Proton Mail mobile -------- Original Message -------- On 2 Aug 2023, 15:42, 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 > > 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 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
