[phenixbb] UPDATE-- Difficult dataset and refinement--P422? I422?Twinning?

[Bosch, Juergen]

Yeah, I didn't want to go there but I'd say 95% is user error (for the XDS option).
On the other hand XDS will process whatever junk you provide it. sometimes it's worth looking at the various logfiles etc.

Jürgen

P.S. I feel the flames already form HKL-folks

On May 8, 2012, at 11:58 AM, Kay Diederichs wrote:


On May 8, 2012, at 11:11 AM, Zhou, Tongqing (NIH/VRC) [E] wrote:

Hi J?rgen, Kelly and Nat,

I tried XDS and MosFilm, they simply cannot index the data.


Hi,

"simply cannot index" is hard to believe. 90% of indexing failures are
due to wrong header values, 9% to the spindle rotating in the "wrong"
direction, and the last 1% has other causes. I have yet to see a
single-crystal dataset that cannot be indexed.

If you are willing to confidentially share (at least some of) your data,
I could try to process them with XDS - at least you get another
opionion. Easiest way: copy them into a Dropbox or Wuala folder and
share that.

best,

Kay
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Jürgen Bosch
Johns Hopkins University
Bloomberg School of Public Health
Department of Biochemistry & Molecular Biology
Johns Hopkins Malaria Research Institute
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