Hello Yarrow, in some refinement software (phenix.refine), if you run TLS refinement and > you don't specify the TLS groups, the entire structure is considered one > TLS group
if you use TLS parameterization and do not specify TLS groups, two scenarios are possible: a) each chain will be treated as one TLS group, b) if you define tls.find_automatically=true (or check appropriate box in the GUI) it will find TLS groups as part of refinement similarly to TLSMD but ~100 times faster. > This may be why the annotators could not find the TLS groups. In any case, if TLS refinement was used, then TLS matrices defining refined TLS parameters are always present in PDB file header (in REMARK 3 records). In case of just one group there will be just one set of T,L and S. Finally, if you've done TLS refinement and decided not to use TLS in the next refinement you do not need to remove ANISOU records manually - the program will figure this out. All the best, Pavel
