[phenixbb] Refinement with new mtz.file

Nathaniel Echols nechols at lbl.gov
Tue Jul 22 10:05:54 PDT 2014

On Tue, Jul 22, 2014 at 10:01 AM, Aleksandar Bijelic <
aleksandar.bijelic at univie.ac.at> wrote:

>  Thank you very much. Indeed, I started from a good search model (maybe)
> explaining this low Rfree value. Unfortunately I am now confused, I copied
> the Rfree flags from my old mtz.file to my new one (as described by you),
> but Phenix giving me still the error saying that this flags were already
> used in previous runs ..... is this usual?

Yes, if you are starting refinement from a previous phenix.refine output,
it will have the md5 hash corresponding to the old R-free array (at lower
resolution), which will not match with the new extended R-free flags.  It's
fine to ignore the error message in this case.

The funny thing is when I change the refinement by unchecking "update
> water" Phenix is running without complainig ... why?

That is not normal - are you certain this is the only change?

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