Hi Frank,
older versions of XDSCONV, for datasets with weak high-resolution data, printed
a long list starting with:
SUSPICIOUS REFLECTIONS NOT INCLUDED IN OUTPUT DATA SET
(at most 100 are listed below)
SUSPICIOUS REFLECTIONS NOT INCLUDED IN OUTPUT DATA SET
(at most 100 are listed below)
Type = 2 for centric, 1 for acentric reflections
<Intensity> = Mean intensity in resolution shell
Score = Intensity/Sigma - Sigma/(Type*<Intensity>)
< -4 indicates a suspicious reflection
h k l Type Intensity Sigma <Intensity> Score
-11 5 -65 1 0.0000E+00 0.1184E+05 0.2316E+04 -5.11
-12 6 -64 1 0.0000E+00 0.1236E+05 0.2561E+04 -4.83
-13 12 -64 1 0.0000E+00 0.7067E+04 0.1745E+04 -4.05
-14 8 -64 1 0.0000E+00 0.1467E+05 0.3092E+04 -4.75
...
...
TOTAL NUMBER OF SUSPICIOUS REFLECTIONS REMOVED 115
For the latest version, I have re-worked the code such that the amplitude can
still be obtained from the intensities in even weaker shells. (eventually some
reflections may _still_ be rejected as suspicious but those are _much_ weaker
than those rejected by previous versions)
I hope this answers your question ...
best,
Kay
