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Optimisation: Difference between revisions
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* for good indexing, follow [[XDS.INP#Keywords which affect whether indexing will succeed]] | * for good indexing, follow [[XDS.INP#Keywords which affect whether indexing will succeed]] | ||
* for good completeness read [[MINIMUM_ZETA]] | * for good completeness read [[MINIMUM_ZETA]] | ||
* at least VIEW FRAME.pck to check the agreement between predicted and observed spots on last frame of dataset. It would be wise to also VIEW MODPIX.pck, VIEW DECAY.pck to get an impression about systematic effects in your data. When doing this, take the scale in the right bar into account! | |||
== Further optimization based on XDSSTAT output == | |||
* inspect the table of R_meas values (the lines ending with 'L' and decide whether you want to remove any specific frames (by appending .bad to the filenames, and re-running INTEGRATE and CORRECT) | |||
* inspect the table of R_d values (the lines ending with 'DIFFERENCE') and find out if you have systematically rising R_d which would be an indication of strong radiation damage. This works best in high-symmetry space groups. | |||
* inspect the table of R_meas [[versus]] PEAK and ln(intensity) and consider adjusting MINPK (the threshold for rejecting overlaps) to a higher value. For better data, you want to raise MINPK to say 85, 90 or even 95, but of course this will reduce the completeness. Find the right compromise between completeness and data quality for your purposes! Experimental phasing relies on high accuracy (in particular of the strong reflections), whereas maps and refinement benefit from good completeness. | |||
== Final polishing == | == Final polishing == | ||