[phenixbb] FreeR flags from AutoBuild

Terwilliger, Thomas Charles terwilliger at lanl.gov
Thu May 12 05:20:17 PDT 2016

Hi Sam,

Yes, autobuild will read the test set (freeR flags) and use these free R flags and write them out to overall_best_refine_data.mtz.  So yes, the R-values are directly comparable if you refine against the input experimental data or overall_best_refine_data.mtz.   As Luca mentioned, you could verify this with mtzdump or with:

phenix.mtz.dump -c original_data.mtz > original_data.txt

phenix.mtz.dump -c overall_best_refine_data.mtz > overall_best_refine_data.txt


All the best,

Tom T

From: phenixbb-bounces at phenix-online.org <phenixbb-bounces at phenix-online.org> on behalf of Sam Tang <samtys0910 at gmail.com>
Sent: Wednesday, May 11, 2016 8:59 PM
To: PHENIX user mailing list
Subject: [phenixbb] FreeR flags from AutoBuild

Dear all

May I enquire a simple question about AutoBuild - I input an experimental data (ccp4 mtz from Aimless) and a model from Phaser-MR to AutoBuild hoping that some mis-fit flexible regions could be re-build. May I know if the output mtz overall_best_refine_data.mtz contains the same FreeR flags as in the input, or would AutoBuild generate a new set of FreeR? Or in other words, are the R values directly comparable if I refine against the input experimental data mtz or the overall_best_refine_data.mtz?



Sam Tang

Biochemistry Programme, School of Life Sciences, CUHK

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