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Quality Control: Difference between revisions
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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]] 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. | 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. | ||
== Assorted projects == | |||
== Assorted projects | |||
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. | 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. | ||
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* native data for MR: PDB id [[1YCE]] ([http://www.rcsb.org/pdb/explore.do?structureId=1YCE ATPase C-ring], spacegroup P2<sub>1</sub>, resolution 2.4 Å - a large membrane protein structure, 44-fold NCS, strong diffuse scattering) | * native data for MR: PDB id [[1YCE]] ([http://www.rcsb.org/pdb/explore.do?structureId=1YCE ATPase C-ring], spacegroup P2<sub>1</sub>, resolution 2.4 Å - a large membrane protein structure, 44-fold NCS, strong diffuse scattering) | ||
* 2-wl Bromide MAD: PDB id [[1RQW]] ([http://www.rcsb.org/pdb/explore.do?structureId=1RQW Thaumatin], a sweet-tasting protein of 207 resides, spacegroup P4<sub>1</sub>2<sub>1</sub>2, resolution 1.8 Å, collected at the DGK Workshop 2007; could also treat either peak or inflection as SAD. These datasets have been made available by Manfred S. Weiss and Annette Faust (see [http://www.embl-hamburg.de/Xray_Tutorial/ Xray Tutorial]). | * 2-wl Bromide MAD: PDB id [[1RQW]] ([http://www.rcsb.org/pdb/explore.do?structureId=1RQW Thaumatin], a sweet-tasting protein of 207 resides, spacegroup P4<sub>1</sub>2<sub>1</sub>2, resolution 1.8 Å, collected at the DGK Workshop 2007; could also treat either peak or inflection as SAD. These datasets have been made available by Manfred S. Weiss and Annette Faust (see [http://www.embl-hamburg.de/Xray_Tutorial/ Xray Tutorial]). | ||
== ACA2011 == | == ACA2011 == | ||
As part of the [http://bl831.als.lbl.gov/example_data_sets/ACA2011/DPWTP-website/index.html 2011 ACA workshop on data processing], organized by Ed Collins and Andy Torelli, I extensively document XDS data processing (and in most cases also structure solution) of | As part of the [http://bl831.als.lbl.gov/example_data_sets/ACA2011/DPWTP-website/index.html 2011 ACA workshop on data processing], organized by Ed Collins and Andy Torelli, I extensively document XDS data processing (and in most cases also structure solution) of | ||
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* [[3CSL]]: 3-wl SeMet-MAD data PDB id [http://www.pdb.org/pdb/explore/explore.do?structureId=3CSL 3CSL], a complex of a 22 stranded beta-barrel outer membrane protein (the ordered residues 112-865 harbour 9 SeMet), its 173-residue hemophore (1 SeMet), and heme. Datasets are at [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/3csl]. 2 complexes per ASU, useful data to 3.2Å, useful anomalous data to about 5Å. Challenging for humans, and too difficult for automatic methods of structure solution and model building. | * [[3CSL]]: 3-wl SeMet-MAD data PDB id [http://www.pdb.org/pdb/explore/explore.do?structureId=3CSL 3CSL], a complex of a 22 stranded beta-barrel outer membrane protein (the ordered residues 112-865 harbour 9 SeMet), its 173-residue hemophore (1 SeMet), and heme. Datasets are at [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/3csl]. 2 complexes per ASU, useful data to 3.2Å, useful anomalous data to about 5Å. Challenging for humans, and too difficult for automatic methods of structure solution and model building. | ||
* [[1Y13]]: SAD with a twist that requires some detective work. | * [[1Y13]]: SAD with a twist that requires some detective work. | ||
== [[ACA2014]] == | == [[ACA2014]] == | ||