Hi All,
I am currently working on a 3A resolution dataset. The scaled file shows the
following statistics (scroll down to the end of this email). It is P212121
space group with R merge of 8.8%.
My question is : Is there a way to selectively use only the data with I/Sigma
value of 2 and more for refinement? And how do i achieve this using refmac? I
am aware that this would come at the cost of compromising data completeness.
Any suggestions/help would be greatly appreciated.
Thanks much,
Seema Mittal
Department of Biochemistry & Molecular Pharmacology
970L Lazare Research Building
University of Massachusetts Medical School
364 Plantation Street
Worcester, MA 01605
Shell I/Sigma in resolution shells:
Lower Upper % of of reflections with I / Sigma less than
limit limit 0 1 2 3 5 10 20 >20
total
50.00 6.46 2.0 3.8 5.3 6.2 7.6 12.5 34.3 65.0 99.3
6.46 5.13 0.7 2.2 3.9 5.3 8.2 15.7 36.6 63.4 100.0
5.13 4.48 1.3 2.8 4.0 5.8 9.3 13.8 27.3 72.7 100.0
4.48 4.07 0.7 1.7 4.0 5.4 7.9 13.9 35.4 64.1 99.5
4.07 3.78 1.8 3.6 5.1 6.9 11.8 20.8 49.6 47.3 96.9
3.78 3.56 1.5 3.8 6.7 8.7 13.3 26.7 65.4 30.8 96.2
3.56 3.38 0.8 3.2 7.1 8.9 12.9 31.1 76.6 20.0 96.6
3.38 3.23 2.0 4.8 8.1 14.8 23.4 44.8 84.7 12.7 97.5
3.23 3.11 4.1 9.2 13.8 18.4 29.6 51.0 86.0 11.0 96.9
3.11 3.00 2.4 8.6 13.9 18.8 30.6 53.9 92.4 4.5 96.9
All hkl 1.7 4.3 7.1 9.8 15.3 28.0 58.1 39.9 98.0
Shell Lower Upper Average Average Norm. Linear Square
limit Angstrom I error stat. Chi**2 R-fac R-fac
50.00 6.46 511.7 20.0 8.8 1.098 0.065 0.073
6.46 5.13 284.6 10.1 6.3 1.047 0.062 0.064
5.13 4.48 500.9 17.0 8.8 1.007 0.062 0.069
4.48 4.07 446.1 17.4 9.2 1.032 0.069 0.070
4.07 3.78 307.1 14.5 8.4 1.065 0.089 0.092
3.78 3.56 243.4 13.8 7.9 1.033 0.108 0.112
3.56 3.38 182.3 12.0 8.3 1.083 0.132 0.134
3.38 3.23 136.5 10.4 7.7 1.048 0.155 0.151
3.23 3.11 107.4 9.2 7.3 1.096 0.184 0.163
3.11 3.00 91.0 8.7 7.3 1.044 0.215 0.201
All reflections 287.7 13.5 8.0 1.055 0.088 0.082
