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It assumes that trace of S is zero. That is arbitrary, the X-ray data doesn't fix this. Or put another way, you can change the trace of S without having any effect on your calculated structure factor (within usual gaussian approximations) Regards Martyn On Fri, 2006-12-08 at 09:51 -0500, D. Eric Dollins wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Sorry but I have one more question. In order to pub the TLS tensor > into PDB format, the T and L tensors are straight forward. However, I > don't know how to handle the S tensor. Here is why: > > PDB format > REMARK 3 S TENSOR > REMARK 3 S11: 0.0649 S12: -0.1060 S13: 0.2270 > REMARK 3 S21: -0.2420 S22: -0.0210 S23: -0.1729 > REMARK 3 S31: 0.0019 S32: 0.0897 S33: -0.0439 > > Notice there are 9 valules > > Here is the refmac format: > S <S22 - S11> <S11 - S33> <S12> <S13> <S23> <S21> <S31> <S32> > > Notive there are 8 values. > > The first 2 (<S22 - S11>,<S11 - S33>) I don't think I can calculate. I > have 3 variables and only 2 equations! I can get that to 1 variable > but that still doesn't help me. > > Any suggestions? > Thanks > Eric > > > > > On 12/7/06, Ethan Merritt <[EMAIL PROTECTED]> wrote: > > On Thursday 07 December 2006 09:41 am, D. Eric Dollins wrote: > > > One thing I might mention is that I > > > found if you run refmac with restrained refinement only (not TLS & > > > restrained refinement) and select "input fixed TLS parameter", then > > > the input TLS parameters don't make it to the header of the output > > > pdb. It says: > > > REMARK 3 TLS DETAILS > > > REMARK 3 NUMBER OF TLS GROUPS : NULL > > > > I believe I saw a posting from Garib the other day, saying the > > he would fix this. Check the list from earlier this week. > > > > Ethan > > > > > > -- > > Ethan A Merritt > > Biomolecular Structure Center > > University of Washington, Seattle WA > > > >
