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
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