Hello,
I have one dataset at 2.3 Å (probably it can be better, I/σ = 2.1 and CC1/2 =
0.779, the summary data is below), but when I perform Xtriage analysis it says
that “There are a large number of outliers in the data”. The space group is
P212121. When I refine the MR solution the Rfree stops around 30% and it
doesn´t decrease (in fact if I continue refining it starts to increase).
The Wilson plot graph is not fitting very well between 2.3 and 2.6 Å:
[cid:image001.jpg@01D2A87A.D704ACD0]
So I decided to cut the data at 2.6A and Xtriage analysis doesn’t notify about
outliers anymore. I could refine the MR solution very well, the final Rwork is
0.2427 and Rfree = 0.2730 and validation on Phenix results in a good structure.
I run Zanuda to confirm the space group and it says that the space group
assignment seems to be correct.
Do you think that I can improve my structure and solve it at 2.3 Å or better?
Or I can finish it with 2.6 Å? To publish at 2.6 Å I need to justify the
resolution cut, right? What should I say?
Thank you for your help!
Regards,
Juliana
Summary data:
Overall InnerShell OuterShell
Low resolution limit 51.51 51.51
2.42
High resolution limit 2.30 7.27
2.30
Rmerge 0.147 0.054
0.487
Rmerge in top intensity bin 0.080 -
-
Rmeas (within I+/I-) 0.155 0.057
0.516
Rmeas (all I+ & I-) 0.155 0.057
0.516
Rpim (within I+/I-) 0.048 0.017
0.164
Rpim (all I+ & I-) 0.048 0.017
0.164
Fractional partial bias -0.006 -0.003
0.146
Total number of observations 83988 2907
11885
Total number unique 8145 307
1167
Mean((I)/sd(I)) 9.3 23.9
2.1
Mn(I) half-set correlation CC(1/2) 0.991 0.998
0.779
Completeness 99.9 99.5
100.0
Multiplicity 10.3 9.5
10.2
Average unit cell: 37.57 51.51 88.75 90.00 90.00 90.00
Space group: P212121
Average mosaicity: 1.90
Juliana Ferreira de Oliveira
Brazilian Laboratory of Biosciences - LNBio
Brazilian Center for Research in Energy and Materials - CNPEM
Campinas-SP, Brazil
