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Difficult datasets: Difference between revisions
→optimizing the parameters for INTEGRATE
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* [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#DELPHI= DELPHI]=45 ! (or 60, or even 90; the default is 5) to base reflection profiles and refinements on more reflections - try this first if you get error messages about incomplete profiles in the INTEGRATE step, or if the geometric parameters during INTEGRATE refinements "run away" | * [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#DELPHI= DELPHI]=45 ! (or 60, or even 90; the default is 5) to base reflection profiles and refinements on more reflections - try this first if you get error messages about incomplete profiles in the INTEGRATE step, or if the geometric parameters during INTEGRATE refinements "run away" | ||
* [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(INTEGRATE)= REFINE(INTEGRATE)]= ! do not refine anything in INTEGRATE; be sure to recycle GXPARM.XDS to XPARM.XDS. Also try REFINE(INTEGRATE)=ORIENTATION | * [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(INTEGRATE)= REFINE(INTEGRATE)]= ! do not refine anything in INTEGRATE; be sure to [[Optimisation#Re-INTEGRATEing_with_the_correct_spacegroup.2C_refined_geometry_and_fine-slicing_of_profiles | recycle]] GXPARM.XDS to XPARM.XDS. Also try REFINE(INTEGRATE)=ORIENTATION DISTANCE ! maybe add BEAM, but probably AXIS or CELL should not be refined. | ||
Furthermore, you may grab the lines e.g. | Furthermore, you may grab the lines e.g. | ||