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Quality Control: Difference between revisions
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The metrics I would like to look at is | The metrics I would like to look at is | ||
* anomalous signal: SHELXC anomalous correlations if two or more wavelengths available; SHELXD (fixed version) success rates and CCall/CCweak maximum values | * anomalous signal: SHELXC anomalous correlations if two or more wavelengths available; SHELXD (fixed version) success rates and CCall/CCweak maximum values. Clemens Vonrhein additionally suggested anomalous difference fourier peak heights. | ||
* refinement of a given (known) set of heavy atom positions in (e.g.) SHARP (fixed version): r.m.s. or absolute phase difference, or map correlation w.r.t. phases from good model | * refinement of a given (known) set of heavy atom positions in (e.g.) SHARP (fixed version): r.m.s. or absolute phase difference, or map correlation w.r.t. phases from good model | ||
* refinement with (e.g.) refmac5 (fixed version) of a given model, finding LL and R/R<sub>free</sub> | * refinement with (e.g.) refmac5 (fixed version) of a given model, finding LL and R/R<sub>free</sub> | ||