Difficult datasets: Difference between revisions
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== optimizing the parameters for INTEGRATE == | == optimizing the parameters for INTEGRATE == | ||
* [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 | * [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 CELL ! maybe add BEAM, but probably AXIS or DISTANCE should not be refined. | * [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 CELL ! maybe add BEAM, but probably AXIS or DISTANCE should not be refined. | ||