Dear sreetama, I have published data with Rmerge > 5 in the outer resolution shell and could reason this the way Phil Evans explained to you yesterday.
Best regards, Tim On 06/03/2014 11:19 AM, sreetama das wrote: > Dear All, > What are reasonable values of Rmerge in the outermost > resolution shell? > > > Some of the recent discussions suggest using data up to those shells where > <I/sig(I)> ~2 and CC1/2 = 0.5. > But I am getting Rmerge & Rmeas > 1 in the outermost shell for those values > of <I/sig(I)> and CC1/2. > Reducing the resolution > cut-off while data reduction & scaling (aimless) reduces the R-values, but I > am not sure how much I should reduce the resolution (if at all). > > Following are the results from the aimless log file: > At a resolution cut-off of 1.62A: > Overall InnerShell OuterShell > Low resolution limit 42.12 42.12 1.65 > High resolution limit 1.62 8.87 1.62 > > Rmerge (within > I+/I-) 0.071 0.019 1.325 > Rmerge (all I+ and I-) 0.074 0.020 1.381 > Rmeas (within I+/I-) 0.078 0.021 1.446 > Rmeas (all I+ & I-) 0.077 0.022 1.441 > Rpim (within > I+/I-) 0.031 0.009 0.575 > Rpim (all I+ & I-) 0.022 0.007 0.410 > Rmerge in top intensity bin 0.031 - - > Total number of observations 311022 1839 14876 > Total number > unique 25311 184 1212 > Mean((I)/sd(I)) 19.2 52.7 2.0 > Mn(I) half-set correlation CC(1/2) 1.000 1.000 0.740 > Completeness 100.0 99.4 > 100.0 > Multiplicity 12.3 10.0 12.3 > > If I take improved resolution cut-off (1.6A, 1.57A), the <I/sig(I)> and CC1/2 > in the outermost shell are lower, and the R-merge,meas,pim are higher. No > resolution cut-off was used while integrating the data (imosflm), only a mask > for the beam stop was used. > > > looking forward to your suggestions, > thanking you, > sreetama > -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A
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