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
> ~2 and CC1/2 = 0.5.
> But I am getting Rmerge & Rmeas > 1 in the outermost shell for those values
> of 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 bin0.031- -
> Total number of observations 311022 1839 14876
> Total number
> unique25311 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
> Multiplicity12.3 10.0 12.3
>
> If I take improved resolution cut-off (1.6A, 1.57A), the 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
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