[phenixbb] r-free flag cell constant mismatch

Tim Gruene tim.gruene at psi.ch
Wed Jun 1 12:34:06 PDT 2016


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Dear Wolfram,

generally you don't need to copy R-free flags. The effect of bias to the initial 
structure is removed as to refine the new structure properly to convergence.

So, don't bother.

Best,
Tim

On Wednesday, June 01, 2016 08:53:57 AM wtempel wrote:
> Dear Phenix experts,
> our project involves crystals *A* and *B*, which are nearly isomorphous and
> of a protein’s complexes with two different small molecules, respectively.
> *A* diffracts better than *B*.
> The r-free flag from *A* was “attached” to *B*‘s input reflections with the
> CCP4 cad command and is still associated to *B*‘s slightly different cell
> dimensions. Would/should this be reason enough for refine to throw an
> error? The error message suggests changing the
> refinement.input.symmetry_safety_check setting. Can this setting be changed
> in the GUI?
> Thank you.
> Wolfram Tempel
>- -- 
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Paul Scherrer Institut
Tim Gruene
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CH-5232 Villigen PSI
phone: +41 (0)56 310 5297

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