Hi Wolfram, I don't know why the (seemingly) wrong choice was made; usually this works as expected, so it may be a bug. If you send me just enough to reproduce this (XDS.INP, INTEGRATE.HKL, plus the reference data set) I'll find this out, and fix the bug if there is one. I treat all data as confidential.
As a workaround, you could leave out the REFERENCE_DATA_SET line, and include a line REIDX=1 0 0 0 0 1 0 0 0 0 1 0 ! numbers given as REINDEX TRANSFORMATION in table in XDS.INP. But in this specific case you don't even need this line, because the matrix is the identity matrix. best, Kay On Tue, 23 Jul 2019 14:13:09 -0400, wtempel <wtem...@gmail.com> wrote: >Hi all, >I have a dataset that looks like from (a) primitive hexagonal crystal(s), >apparent (from merging stats) point group 32 or may be (twinned?) 3. During >CORRECT, I am imposing space group number 143 and specify a >REFERENCE_DATA_SET to determine the optimal reindexing operator between two >wedges of images that are separated by a wedge of images with horrible >patterns. Why does XDS prefer the first over the third reindexing choice, >given that .88 > .84? > > Several solutions exist for the given space group that explain the data. The > selected solution (marked "*") correlates best with the given >reference data set. > The independent settings of the cell can be obtained by application of the > REINDEXING TRANSFORMATION to the original indices H,K,L from file > INTEGRATE.HKL > > CORRELATION = correlation factor with the reference data set > NPAIR = number of unique reflection pairs correlated > Rmeas=Rrim = redundancy independent R-factor (intensities) > For definition see: > Rmeas : Diederichs & Karplus, > Nature Struct. Biol. 4, 269-275 (1997); > Rrim : Weiss & Hilgenfeld, > J.Appl.Cryst. 30,203-205 (1997). > COMPARED = number of reflections used for calculating Rmeas > ESD = Agreement with given unit cell geometry > > CORRELATION NPAIR Rmeas COMPARED ESD REINDEX TRANSFORMATION > > * 0.84 142 20.0 269 0.00 1 0 0 0 -1 -1 0 0 0 0 -1 0 > 0.25 141 20.0 269 0.00 1 1 0 0 0 -1 0 0 0 0 -1 0 > 0.88 142 20.0 269 0.00 1 0 0 0 0 1 0 0 0 0 1 0 > 0.23 141 20.0 269 0.00 0 -1 0 0 1 1 0 0 0 0 1 0 > >Many thanks. >Wolfram Temp > >######################################################################## > >To unsubscribe from the CCP4BB list, click the following link: >https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
