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. |
| FAX:    203-432-6946     New Haven, CT 06520, USA.                  |
| http://xplor.csb.yale.edu/~brunger                                  |
| mailto://brunger@laplace.csb.yale.edu                               |
=======================================================================



More information about the X-plor mailing list