Hello Luca and Tom
Thanks for the clarification.
And yes I am now able to check the test set with mtzdump.
Thanks so much.
Kind regards
Sam Tang
Biochemistry Programme, School of Life Sciences, CUHK
On 12 May 2016 at 20:20, Terwilliger, Thomas Charles
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:* [email protected] < [email protected]> on behalf of Sam Tang < [email protected]> *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?
Thanks!
Cheers
Sam Tang
Biochemistry Programme, School of Life Sciences, CUHK