2,652
edits
XDS.INP: Difference between revisions
→Keywords which affect whether indexing will succeed
| Line 93: | Line 93: | ||
:the default is 6, but 3 is usually more appropriate for synchrotron data (small reflections). | :the default is 6, but 3 is usually more appropriate for synchrotron data (small reflections). | ||
;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#SEPMIN= SEPMIN] | ;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#SEPMIN= SEPMIN] | ||
:minimumum pixel distance between spots. This setting results in an upper limit to the longest primitive cell axis that IDXREF would find, so SEPMIN should be less than X-RAY_WAVELENGTH*DETECTOR_DISTANCE/(longest_primitive_cell_axis*QX). The default is 6; for Pilatus data one might need to lower this to 4 or even | :minimumum pixel distance between spots. This setting results in an upper limit to the longest primitive cell axis that IDXREF would find, so SEPMIN should be less than X-RAY_WAVELENGTH*DETECTOR_DISTANCE/(longest_primitive_cell_axis*QX). The default is 6; for Pilatus data one might need to lower this to 4 or even 2, for long axes. You can check what the longest permitted axis is, by taking the reciprocal of what is printed out in IDXREF.LP as the value of "MINIMUM ALLOWED DISTANCE BETWEEN REC. LATTICE POINTS". | ||
;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#CLUSTER_RADIUS= CLUSTER_RADIUS] | ;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#CLUSTER_RADIUS= CLUSTER_RADIUS] | ||
:should be half of SEPMIN (or less). This should be an integral value, so for Pilatus one should use 2 or even 1. | :should be half of SEPMIN (or less). This should be an integral value, so for Pilatus one should use 2 or even 1. | ||