[phenixbb] on the starting mtz file for phenix refine
pafonine at lbl.gov
Fri Aug 21 17:08:27 PDT 2015
Experimental data in both *data.mtz and any other *.mtz from
phenix.refine are identical. What's in *.mtz file is described in
details in phenix.refine documentation:
You can use any of the two files as input to phenix.refine and that will
not make any difference.
On 8/17/15 06:28, Smith Lee wrote:
> Dear All,
> In the on-line phenix document, there is,
> "Should I use the MTZ file output by phenix.refine as input for the next round of refinement?
> The only time this is necessary is when you refined against a dataset that did not include R-free flags, and let phenix.refine generate a new test set. In this case, you should use the file ending in "_data.mtz" for all future rounds of refinement. You do not need to update the input file in each round, as the actual raw data (and R-free flags) are not modified".
> When we have phenic adding R-free flgas in the first time we process the mtz data by phenix.refine, besides the *data.mtz, phenix also create a *.mtz. In the future phenix.refine, can I refine by always using the *.mtz created in the R-free flag adding step, rather than refine by always using the *data.mtz created in the R-free flag adding step? What is the difference between that *data.mtz and that *.mtz? And what is the side-effect if in the future steps I refine by always using the *.mtz created in the R-free flag adding step?
> Best regards.
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