Print

Print


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