[phenixbb] Death by Big-ass structure&In-Reply-To=62619305-F45C-4B18-BF55-6AC08CA855D8 at lbl.gov

[Peter Zwart]

NOt sure what happens.

I have to investigate.
Could you send me example data and model? I'll have a look and see
where the problem lies.

Thanks

Peter

2007/6/13, Kate Kavanagh <Kate.Kavanagh at sgc.ox.ac.uk>:
> Hi Peter,
>
> The reindexing works fine but when I try to convert back to R3:H all atoms with ANISOU records are given B-factors of -79.86:
>
> ATOM      1  N   MET A   1      16.402  60.069  44.768  1.00-78.96           N
> ATOM      2  CA  MET A   1      16.316  58.621  44.978  1.00-78.96           C
> ATOM      3  CB  MET A   1      17.622  57.922  44.573  1.00-78.96           C
> ATOM      4  C   MET A   1      15.966  58.300  46.432  1.00-78.96           C
> ATOM      5  O   MET A   1      16.196  59.115  47.326  1.00-78.96           O
> ATOM      6  N   PHE A   2      15.408  57.114  46.661  1.00-78.96           N
> ATOM      7  CA  PHE A   2      15.047  56.686  48.013  1.00-78.96           C
> ATOM      8  CB  PHE A   2      13.750  55.866  48.016  1.00-78.96           C
> ATOM      9  CG  PHE A   2      13.323  55.436  49.391  1.00-78.96           C
> .....
>
> And since TLS refinement has been used, all protein atoms have ANISOU records.
>
> Any suggestions?
>
> Kate
>
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