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This is an attempt of putting together a number of datasets with different characteristics (high and low resolution, good and bad crystals, untwinned and twinned), their evaluation with different versions of XDS, and the determination of the quality of the resulting data using experimental phasing and refinement. | This is an attempt of putting together a number of datasets with different characteristics (high and low resolution, good and bad crystals, untwinned and twinned), their evaluation with different versions of [[XDS]] up to the structure solution (as far as that can be done automatically), and the determination of the quality of the resulting data using experimental phasing and refinement. | ||
The goal of this | The '''goal''' of this is to find generally optimal parameters for XDS data reduction, to compare new versions of [[XDS]] with older ones, and to discover bugs or regressions. At the same time, it serves to display standard procedures for solving crystal structures, which may be used for teaching or learning crystallography. | ||
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. Clemens Vonrhein additionally suggested anomalous difference fourier peak heights. | * 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> | ||
For each project mentioned below, both '''the raw data ''and'' the [[XDS]] data reduction is available''' - links are on the project pages, which are named according to their [http://www.rcsb.org PDB] ids. | |||
The raw data (images) for the different datasets are either available from this site by FTP, or from the (publicly accessible!) [http://www.jcsg.org/scripts/prod/structure_gallery/gallery.shtml JCSG dataset archive]. | The raw data (images) for the different datasets are either available from this site by FTP, or from the (publicly accessible!) [http://www.jcsg.org/scripts/prod/structure_gallery/gallery.shtml JCSG dataset archive]. | ||
There's currently data available for (our own) [[1T92]] project (PulG) | There's currently data available for | ||
* (our own) [[1T92]] project (PulG) | |||
* PDB id [[1ZTV]] (JCSG target name TB1631F) | |||
I'm working with Qingping Xu on identifying further suitable [http://www.jcsg.org JCSG] datasets. | |||
A number of datasets (lysozyme, elastase, ...) will also be made available by Manfred S. Weiss and coworkers. | A number of datasets (lysozyme, elastase, ...) will also be made available by Manfred S. Weiss and coworkers. | ||