Difficult datasets: Difference between revisions
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For low-resolution (macromolecular) data, don't refine POSITION (i.e. detector distance) in REFINE(IDXREF) ! This is also what [[generate_XDS.INP]] defaults to, and produces very stable indexing - however, if the distance is not accurate, one needs a second ([[optimisation]]) pass. | For low-resolution (macromolecular) data, don't refine POSITION (i.e. detector distance) in REFINE(IDXREF) ! This is also what [[generate_XDS.INP]] defaults to, and produces very stable indexing - however, if the distance is not accurate, one needs a second ([[optimisation]]) pass. | ||
For close reflections, you may want to reduce SEPMIN below its default of | For close reflections, you may want to reduce SEPMIN below its default of 7, and set CLUSTER_RADIUS to half of the new value. | ||
For high-resolution (e.g. small molecule) data, do refine POSITION (i.e. detector distance) in REFINE(IDXREF). So you must change XDS.INP w.r.t. what [[generate_XDS.INP]] produces. For such datasets one also wants to set | For high-resolution (e.g. small molecule) data, do refine POSITION (i.e. detector distance) in REFINE(IDXREF). So you must change XDS.INP w.r.t. what [[generate_XDS.INP]] produces. For such datasets one also wants to set | ||