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1) Probably the UNIT command has too few. This won't affect your
refinement, but if you try to calculate solvent content using shelxpro,
you'll get the wrong answer.
2) I've seen the same behavior, for wR2 and for GooF, with my
structures. If it converges during refinement, it should be fine.
kmj
Nat Echols wrote:
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[ my apologies if there's a better list for this ]
I ran SHELXL once on a mostly-refined structure and had very nice
results. After changes in O, I updated the input files and ran SHELXL
again. Two problems:
1) The number of hydrogens is specified in the UNIT command. Adding
more hydrogens via HFIX gives me an error about wrong number of
parameters, so I either have too many hydrogens or the UNIT command has
too few. I'm guessing I made a mistake somewhere. . .
2) When I ran SHELXL the first time (with hydrogens, and with all
non-hydrogens anisotropic but without already specified ANISOUs),
starting wR2 was ~ 0.35. This time (with existing anisotropic Bs), wR2
starts at
0.7. It eventually gets down to the range I expect, but is this normal?
thanks,
Nat
