Friday, 12 May 2017

Processing data to higher resolution than diffraction

If you are using xia2.small_molecule the default behaviour is to process every reflection and report the resolution limits observed, but include all reflections however weak in the output data. If you subsequently look at the I/sig(I) statistics and you have data to a lower limit than all reflections, you may see a substantial number of reflections with low or negative I/sig(I) i.e.

This is to be expected - these are essentially a population of noisy zero values, the noise a result of statistical errors from background subtraction. These should have no impact on refinement.

If this is not the behavior you want, set "keep_all_reflections=False" on the command line and only those data considered to be present will be included in the output.