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By default, autoPROC will let XDS integrate over the whole detector area (apart from module gaps or masked regions due to beamstop or high- and low-resolution limits). From version after June 2015, the detection and (if adequate) exclusion of ice-rings is the default in autoPROC.
It might often be a good idea to integrate images once with and once without excluding those ice-ring regions: it is not always clear which effect (not having any measurements in certain thin shells or having potentially poorly integrated values there) has a more detrimental effect on the usage scenario (heavy-atom detection, experimental phasing, molecular replacement or refinement).
For an example covering refinement see the BUSTER CC-plot page.
After running autoPROC, two files can give an indication of the presence of ice-rings:
This shows spots from all images used during indexing that could not be indexed. Ice-rings can show up very clearly:
The automatic analysis of un-indexed spots is listed:
Resolution [A] : no. of spots ------------------------------------------------------------------------------ 3.90 - 3.88 : 1738 spots with score= 6.437 known ice-ring resolution 3.66 - 3.65 : 1479 spots with score= 8.217 known ice-ring resolution 3.44 - 3.43 : 1734 spots with score= 9.633 known ice-ring resolution 2.99 - 2.89 : 144 spots with score= 0.145 2.87 - 2.28 : 2807 spots with score= 0.520 2.26 - 2.14 : 3231 spots with score= 2.762 2.12 - 2.04 : 2383 spots with score= 2.942 known ice-ring resolution 1.95 - 1.94 : 229 spots with score= 1.272 known ice-ring resolution 1.91 - 1.91 : 1097 spots with score= 12.189 known ice-ring resolution 1.88 - 1.88 : 202 spots with score= 2.244 known ice-ring resolution 1.72 - 1.72 : 35 spots with score= 0.389 known ice-ring resolution
Ice-rings will be excluded by default (if detectable). This corresponds to running with the XdsExcludeIceRingsAutomatically=yes parameter. The effect can be seen in the file XDS.INP - if there are any ice-rings. In cases where the automatic detection seems to miss some real ice-rings (because they don't follow our basic assumptions), you can run with
% process XdsExcludeIceRingsAutomatically=all ...
to exclude all known ice-ring resolutions (up to 1.123A) independently of a successful analysis and detection.
To switch of th exclusion of ice-rings (as it became the default in releases after June 2015) one would run
% process XdsExcludeIceRingsAutomatically=no ...
Some parameters will change the way ice-rings are automatically detected; these could be given on the commandline or placed into a specific macro.
sets the minimum required number of un-indexed spot within a resolution shell to consider it for ice-ring definition
defines the precision (significant digits) for resolution shells: a smaller value like 0.001 could split a broader ice-ring into several smaller ones - but would also minmize the actually excluded detector ring.