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
