Be a bit careful about looking at Rmerge for individual batches - if you look at the actual table you may find they come from very few observations, so they may be just random errors. The smoothed values (a running average over ~5 degrees) are a better indicator of systematic problems
I should probably filter unreliable values to avoid confusing graphs
Phil
> On 21 Jan 2016, at 00:47, Mohamed Noor <[log in to unmask]> wrote:
>
> Dear all
>
> I have a 180-degree dataset (1800 frames) collected at peak wavelength for Fe (for an MR-SAD structure solution). While analyzing the XDS_ASCII.HKL file with Aimless, I noticed something went wrong with a few frames around 1400-1600 (the Rmerge vs. batch plot is attached). When I processed only the first 1200 frames, Aimless indicated a significant anomalous signal up to 3.5 A whereas with the whole dataset (1800 frames), it was only about 7 A. I am trying to process the first 1200 or so images and the last 200 with XDS. How can I achieve this when XDS accepts only one DATA_RANGE line?
>
> As this was the only crystal diffracted, I am trying to squeeze as much as I can out of what I have. The point group is either P 6 or P 6 2 2, not entirely sure yet.
>
> Thanks.
> Mohamed
> <aimless_allframes.jpg>
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