[phenixbb] r-free flag cell constant mismatch
tim.gruene at psi.ch
Wed Jun 1 12:34:06 PDT 2016
-----BEGIN PGP SIGNED MESSAGE-----
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.
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
Paul Scherrer Institut
- - persoenlich -
CH-5232 Villigen PSI
phone: +41 (0)56 310 5297
GPG Key ID = A46BEE1A
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v2
-----END PGP SIGNATURE-----
More information about the phenixbb