anna delprato wrote:
Hello All;
I've just started using XDS and have scaled three data sets from the
same crystal - unmerged. It was a SAD experiment
My question is concerning which R values to use as data processing
statistics. I don't find any Rsymm or even Redundancy values in the
LP files.
I came across an exmple where Rr.i.m / Rmeas was reported but I don't
understand the distinction between these values.
Thank you in advance.
Anna
Dear Anna,
The "classical" R-sym (on intensities) in the files XCALE.LP and
CORRECT.LP is called R-FACTOR observed. There is another R-sym value
called R-meas, plus something called Rmrgd-F defined in Diederichs &
Karplus (1997), Nature Struct. Biol. 4, 269-275 (this is all given above
the tables in the .LP files).
In case of anomalous diffraction, there is no "R-ano" as such but other
values are provided.
WRT the redundancy, I am afraid you have to recompute an approximate
value yourself using the number of observations and number of unique
reflections (this is what I do all the time). I suppose one could always
write a jiffy program to compute the correct values using both files
INTEGRATE.HKL and XDS_ASCII.HKL, but I haven't done it myself... Yet ?
Fred.
