Dear Thomas, I would object to Zbyszek's recommendation. If I calculated correctly (2.55/2.35)^3, roughly 20% of your reflections were integrated as noise. Due to how profile fitting and scaling work this may affect your overall data quality. Also your parameters may be partially refined against noisy data.
Take a look at the scaling plots vs. resolution and compare before and after. I would certainly reprocess the data to your final resolution. Anyhow, it takes probably less than an hour to reprocess. Would you tell us the CC(1/2) in the highest resolution shell now and when you reprocess to 2.55A? Best, Tim On 05/20/2014 05:07 AM, Thomas Cleveland wrote: > Hi all, > > This is a basic question and I'm sure the answer is widely known, but > I'm having trouble finding it. > > I'm working on my first structure. I have a dataset that I processed > in XDS with a resolution cutoff of 2.35 A, although the data are > extremely weak-to-nonexistent at that resolution limit. After > successful molecular replacement and initial refinement, I then > performed "paired refinements" against this dataset cut to various > resolutions (2.95 A, 2.85 A, 2.75 A, etc). Based on the improvement > in R/Rfree seen between successive pairs, it appears that the data > should be cut at around 2.55 A. > > Here is my question: as I proceed with refinement (I'm currently using > Phenix), should I now simply set "2.55 A" as the resolution limit in > Phenix? Or should I go back to XDS and actually reprocess the data > with the new limit (2.55 A instead of 2.35 A)? > > Thanks, > Tom > -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A
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