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Dear CCP4bbers, sorry for posting a CNS question !!! I'm refining a structure and the data is twinned. I'm using the twinning (detwinning???) utilities in CNS. I'm just following the tutorial provided. so i'm doing anneal_twin.inp followed by bindividual_twin.inp. resolution: 50-2.4, sg= R3, 2 mols/asu (dimer) after annealing I get twinned R/Rfree of 17.5/23.5 and rmsd's of 0.007 (bond lengths) and 1.18 (bond angles) but after i do bindividual, i get rmsds of 1.1 (bond length) and 1.5 (angles) and R/Rfree of 17.3/22.3. what's happening to the bond length rmsd's ? the bfactors are not fixed at the same value for atoms at the annealing step. should I try fixing it and then do the bindividual ? i'll ask one more question that i'm sure i'll ask later !!!!. for data/structure deposition in the PDB, can I just mention in the REMARKS about the twinning and that the R/Rfree should be called twinned R/Rfree ? or how is twinning specified during deposition ? your help is appreciated. Sid. -- Sudharsan Sridharan Graduate Research Assistant Dept. of Biochemistry/Biophysics 2128 TAMU Texas A&M University College Station, TX 77843-2128 USA. Phone (work): 001-979-862-7639
