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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
