[phenixbb] Death by Big-ass structure&In-Reply-To=62619305-F45C-4B18-BF55-6AC08CA855D8 at lbl.gov
Kate Kavanagh
Kate.Kavanagh at sgc.ox.ac.uk
Wed Jun 13 08:01:42 PDT 2007
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
More information about the phenixbb
mailing list