[phenixbb] how to extend R-free set

Robert Immormino immormino at gmail.com
Mon Jun 21 11:53:39 PDT 2010

Dear phenixbb,

I'm trying to copy an R-free set from one point mutant structure to my
new data.  This had worked previously using the GUI, inputting the
.sca for the new set and the .mtz from the reference data.

For my newest mutant I'm getting the error message:
The unit cell for the Miller array blah/blah:R-free-flags (53.445,
53.547, 161.082, 90, 90, 90) is significantly different than the
output unit cell (54.033, 53.731, 161.804, 90, 90, 90).

Is this difference actually too big to be using the same R-free set?
If the difference is not too big,  how do I get the reflection file
editor past this error?


On Wed, May 19, 2010 at 2:52 PM, Ralf W. Grosse-Kunstleve
<rwgk at cci.lbl.gov> wrote:
>> Curious, will either of the utilities (iotbx.reflection_file_editor or
>> iotbx.r_free_flags_completion_simple) follow --use-lattice-symmetry-in-
>> r-free-flag-generation that phenix.reflection_file_converter offers?
> Yes.
> Ralf
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