Usual recommendations are to have CC-half > 0.3 or 0.5 (these are usually not so far separated)
For the most part the refinement software is smart enough to down-weight “noise” in the outer shell so there is very little penalty in including weak measurements, and you should put up a fight with reviewers who complain about the Rmerge in the outer shell! Paired refinement is a good metric for determining if the new measurements add anything
You could probably go a little further than you have, since the outer shell is also complete which suggests you have not hit detector limit…
best wishes Graeme
On 5 Jun 2018, at 10:29, Deepali Verma <[log in to unmask]<mailto:[log in to unmask]>> wrote:
Dear all,
I am trying to process a crystal data at 2.8Å and having CC1/2 is 0.771 (outer shell). I just want to know the acceptable range of CC1/2. These are the statistics of the process data.
Overall InnerShell OuterShell
Low resolution limit 74.67 74.67 2.95
High resolution limit 2.80 8.85 2.80
Rmerge 0.067 0.042 0.964
Rmerge in top intensity bin 0.043 - -
Rmeas (within I+/I-) 0.072 0.046 1.032
Rmeas (all I+ & I-) 0.072 0.046 1.032
Rpim (within I+/I-) 0.026 0.018 0.368
Rpim (all I+ & I-) 0.026 0.018 0.368
Fractional partial bias -0.025 -0.019 -0.071
Total number of observations 289022 8892 42020
Total number unique 37156 1218 5376
Mean((I)/sd(I)) 16.5 39.0 2.1
Mn(I) half-set correlation CC(1/2) 0.999 0.998 0.771
Completeness 99.3 98.7 99.0
Multiplicity 7.8 7.3 7.8
Anomalous completeness 99.3 98.5 98.9
Anomalous multiplicity 4.0 3.9 4.0
DelAnom correlation between half-sets -0.042 -0.036 0.015
Mid-Slope of Anom Normal Probability 0.937 - -
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Regards,
Deepali Verma
Junior Research Fellow
Jaypee Institute of Information Technology
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