merging equivalent reflections in xplor
Axel T. Brunger
brunger at LAPLACE.CSB.YALE.EDU
Wed Oct 30 23:32:19 EST 1996
X-PLOR picks the first non-zero entry among symmetry-related
reflections for a reciprocal space array (e.g. FOBS or sigma).
Thus, no averaging is performed. I plan to have an averaging
option in the future.
> Hello, I have a question regarding the use of reflection files where
> equivalent reflections have not been merged.
> How will xplor read such a file containing data such as below:
> index -1 0 1 fobs= 99 sigma=5
> index 0 -1 1 fobs= 94 sigma=6
> index 0 1 -1 fobs= 10 sigma=8
> index 1 0 -1 fobs= 15 sigma=7
> The data overall confirms the space group and the above reflections
> are (or should be) equivalent. Other reflections further out in theta
> also show some inconsistencies like this with say 7 equiv. reflections
> all around the same values and with 1 very much smaller and with large sigma.
> So the question is:
> If xplor read this file would it average the equivalent reflections, would
> it remove those with the large sigma first (if I included the sigma cutoff)
> and then merge the remaining equivalent reflections? Does it merge the
> reflections at all?
| Axel T. Brunger Dept. Molecular Biophysics and Biochemistry|
| Professor/Investigator Bass Center, 266 Whitney Avenue |
| Office: 203-432-6143 Howard Hughes Medical Institute/Yale Univ. |
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