Dear BB,
I have refined a 1.05A structure with shelxl and would now like to
get some values on the coordinate error by doing a least squares full
matrix cycle, unrestrained. I have followed all the procedures that I
can find, but I keep getting the error message ** ARRAY B TOO SMALL FOR
THIS PROBLEM ** even though I have added the line BLOC 1 N_1001 > LAST.
Is there a way round this? I really only want the errors on a ligand so
would it help to do the full matrix refinement only on a selected set of
atoms? Many thanks, yours, Matt.
--
Matthew Bowler
Structural Biology Group
European Synchrotron Radiation Facility
B.P. 220, 6 rue Jules Horowitz
F-38043 GRENOBLE CEDEX
FRANCE
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