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CCP4MG  January 2012

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Subject:

Anisotropic diffraction with high R factor

From:

Wenzong <[log in to unmask]>

Reply-To:

Mailing list for users and developers of CCP4mg <[log in to unmask]>

Date:

Thu, 12 Jan 2012 04:21:02 +0000

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text/plain

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text/plain (11 lines)

Dear all,

I recently is working on a set of data which diffracted an-isotropically with one dimension 2.5A and the others 3.2A.
I have used the data processed by both HKL2000 and autoproc. By HKL2000, it give me output with 3.2 resolution. and use the result from autoproc, I plugged into a anisotropic diffraction web (http://services.mbi.ucla.edu/anisoscale/). From this web, it did give me a high resolution map(2.04A), however, when I am doing molecular replacement, it this data will give solution but won't give a good solution and map has many positive density that doesn't make sense to me. R free is 40% and cannot be reduced by simulated annealing. The model is a exactly same protein with mutation. I also tried deleting part of the residues (like loop region) which I thought would have given me some trace of unbiased map, but hardly positive density can come back enough to give me a clue. 
I used the same model refined by HKL2000 mtz, it also give about 40% Rfree
How should I process the anisotropic data or it cannot be processed I should work on improve the crystal quality?

Thank you

Wenzong

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