[phenixbb] Switching refinement to higher resolution

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Wed Jun 18 20:42:46 PDT 2008

Hi Francis,

> I was previously refining a structures used phased (mlhl) refinement  
> at 3.4. My dataset has a resolution range up to 2.5. The I/sig is  
> still good at 3.0A. I tried changing the resolution cut off in the  
> refinement .def file refinement.xray_data.high_resolution to 3.0, but  
> I now get the error: Sorry: R-free flags not compatible with F-obs  
> array: missing flag for 1 F-obs selected for refinement.

How were the R-free flags generated?
We don't have utilities to easily manipulate R-free flags.
Assuming you have an mtz file, based on the 
iotbx/iotbx/examples/mtz_free_flipper.py example script it wouldn't
be difficult to find that one pesky reflection and assign it 0 or 1,
as you wish.
If you send me your mtz file I'll help out.


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