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 <00001295eb3572d0-dmarc-requ...@jiscmail.ac.uk<mailto:00001295eb3572d0-dmarc-requ...@jiscmail.ac.uk>> 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 -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom
