[phenixbb] R free set in twinned dataset

[Peter Zwart]

use

phenix.reflection_file_converter input.mtz  --mtz=output.mtz
--generate-r-free-flags \
--use-lattice-symmetry-in-r-free-flag-generation
--r-free-flags-fraction=0.1 \ --r-free-flags-max-free=2000

This should do the trick. If not, it will tell you what else to
specify to get it running

HTH

Peter










2007/10/8, Jianghai Zhu <jzhu at cbr.med.harvard.edu>:
> Thanks. How do I generate the R-free flag without any model refinement?  I
> just want to output a new mtz file with the new R-free flags.
>
> Jianghai
>
>
> +++++++++++++++++++++++++++++++
> Jianghai Zhu, Ph.D
> CBR Institute for Biomedical Research
> Department of Pathology
> Harvard Medical School
> 200 Longwood Ave., Boston, MA 02115
> Ph: 617-278-3211
> Fx: 618-278-3232
> +++++++++++++++++++++++++++++++
>
>
>
>
> On Oct 8, 2007, at 4:04 PM, Peter Zwart wrote:
>
> Yes.
>
> phenix.refine will take into acocunt all possible twin operators for
> the given crystal symmeytry.
> Even in the absence of a supplied twin operator, the free set will be
> chosen in a sensible manner.
>
> HTH
>
> Peter
>
> 2007/10/8, Jianghai Zhu <jzhu at cbr.med.harvard.edu>:
> Hi,
>
> Can I use phenix.refine to generate R-free flag in the case of twinning?
> Will phenix.refine consider the twinning operator in the process?  I
> couldn't find this information in the manual.
>
> Thanks.
>
> Jianghai
>
>
> +++++++++++++++++++++++++++++++
> Jianghai Zhu, Ph.D
> CBR Institute for Biomedical Research
> Department of Pathology
> Harvard Medical School
> 200 Longwood Ave., Boston, MA 02115
> Ph: 617-278-3211
> Fx: 618-278-3232
> +++++++++++++++++++++++++++++++
>
>
>
>
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