Hi Rene, this is something that we are trying to address with the PDB deposition people. For the moment you could take out the ANISOU records (although this is nothing that says that you need to have high resolution data to deposit a structure with ANISOU records). That way you would still have the TLS records and the IsoB equivalent. Note that this is different from REFMAC which keeps the residual B in the B-factor column. If you explain this to the PDB I hope that they will understand the situation. Cheers, Paul On Oct 30, 2007, at 7:15 AM, Rene Jorgensen wrote:

Dear phenix users,

I am about to deposit a 2.5A structure at the PDB. The structure has been refined using phenix.refine with strategy=tls+individual_sites +individual_adp, which actually works very well but (because of the tls refinement) also results in the output of ANISOU records for the atoms in the PDB file. When using PDB_extract during the PDB submission process the ANISOU record is picked up as regular anisotropic refinement although the resolution is too low for that.

Should I just accept it and leave it as it is or should I correct the info in the Auto Dep Input Tool (ADIT) to isotropic with just the regular b-factor values?

Thanks in advance,

Rene Jorgensen _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb

-- Paul Adams Senior Scientist, Physical Biosciences Division, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Head, Berkeley Center for Structural Biology Deputy Principal Investigator, Berkeley Structural Genomics Center Building 64, Room 248 Tel: 510-486-4225, Fax: 510-486-5909 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 64R0121 Berkeley, CA 94720, USA. --