Hi Michael
What integration program did you use? Different programs can sometimes give rather different results with very weak data. I'd try everything to see if one is better than the others.
It's also worth making sure you are up to date. Certainly there are recent changes in xds and dials that are relevant to this problem
Best wishes Graeme
On 18 May 2017, at 12:58, Michael Jarva <[log in to unmask]<mailto:[log in to unmask]>> wrote:
Dear all,
I have a dataset that have two very interesting properties: a) It's in I432, and b) has a whooping 75% solvent content.
You might think that the solvent content obviously is a big red flag, and so did I, but I have phased this successfully with just one monomer, and the packing result does makes a lot of sense. The resulting maps contain no extra umodelled blobs, and trying to phase it with an additional molecules does not give a good solution.
The problem I have is that the diffraction intensity/Rmerge plummets/explodes around the 3.5Å mark (I assume because of the high solvent content) to such an extent that even though I have little radiation damage, 100% completeness in high resolution shells, and very high redundancy, any attempt to merge the dataset at a higher resolution has so far given no improvement to the maps.
I'm hoping that there might be a few tricks out there I can apply to the spot finding/integration/scaling steps have it merge in a even slightly higher resolution than I currently have been able to do.
Although I have a feeling that the only thing I can do is to grow another, much bigger, crystal…
many thanks for any feedback
/michael
See below for sample outputs from aimless:
Overall InnerShell OuterShell
Low resolution limit 43.50 43.50 3.32
High resolution limit 3.10 8.78 3.10
Rmerge (within I+/I-) 0.079 0.010 21.891
Rmerge (all I+ and I-) 0.081 0.011 22.502
Rmeas (within I+/I-) 0.084 0.011 23.102
Rmeas (all I+ & I-) 0.084 0.011 23.169
Rpim (within I+/I-) 0.027 0.004 7.335
Rpim (all I+ & I-) 0.020 0.003 5.450
Rmerge in top intensity bin 0.010 - -
Total number of observations 34917 1495 6448
Total number unique 2057 112 362
Mean((I)/sd(I)) 18.3 130.9 0.1
Mn(I) half-set correlation CC(1/2) 1.000 1.000 0.533
Completeness 99.9 97.4 100.0
Multiplicity 17.0 13.3 17.8
Overall InnerShell OuterShell
Low resolution limit 43.50 43.50 3.84
High resolution limit 3.50 8.58 3.50
Rmerge (within I+/I-) 0.052 0.011 2.422
Rmerge (all I+ and I-) 0.056 0.012 2.659
Rmeas (within I+/I-) 0.055 0.011 2.553
Rmeas (all I+ & I-) 0.058 0.013 2.738
Rpim (within I+/I-) 0.017 0.004 0.804
Rpim (all I+ & I-) 0.014 0.003 0.644
Rmerge in top intensity bin 0.010 - -
Total number of observations 24596 1690 6071
Total number unique 1462 120 343
Mean((I)/sd(I)) 25.8 132.0 1.0
Mn(I) half-set correlation CC(1/2) 1.000 1.000 0.771
Completeness 99.8 97.6 100.0
Multiplicity 16.8 14.1 17.7
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