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1Y13: Difference between revisions
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The data for this project were provided by Jürgen Bosch (SGPP). The structure is [http://www.rcsb.org/pdb/explore/explore.do?structureId=1Y13 deposited] in the PDB, with a resolution of 2.2 A in spacegroup P4(3)2(1)2 (#96) | The data for this project were provided by Jürgen Bosch (SGPP) and are linked to [http://bl831.als.lbl.gov/example_data_sets/ACA2011/DPWTP-website/index.html the ACA 2011 workshop website]. The structure is [http://www.rcsb.org/pdb/explore/explore.do?structureId=1Y13 deposited] in the PDB, solved with SAD at a resolution of 2.2 A in spacegroup P4(3)2(1)2 (#96). | ||
== dataset E1 == | == dataset E1 == | ||
Use generate_XDS.INP and run xds once. Based on R-factors and an inspection of BKGPIX.cbf, I modified the resulting XDS.INP to have | Use [[generate_XDS.INP]] and run xds once. Based on R-factors and an inspection of BKGPIX.cbf, I modified the resulting XDS.INP to have | ||
INCLUDE_RESOLUTION_RANGE=50 2.1 | INCLUDE_RESOLUTION_RANGE=50 2.1 | ||
VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=8000. 30000. | VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=8000. 30000. | ||
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Some comments: | Some comments: | ||
* CORRECT obviously indicates an orthorhombic spacegroup. | * CORRECT obviously indicates an orthorhombic spacegroup. | ||
* the number of MISFITS is higher than 1%. | * the number of MISFITS is higher than 1%. From the first long table (fine-grained in resolution) table in CORRECT.LP we learn that the misfits are due to faint high-resolution ice rings - so nothing to worry about. | ||
To my surprise, pointless does not agree with CORRECT's standpoint: | To my surprise, pointless does not agree with CORRECT's standpoint: | ||
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NUMBER OF ACCEPTED OBSERVATIONS 474307 | NUMBER OF ACCEPTED OBSERVATIONS 474307 | ||
NUMBER OF UNIQUE ACCEPTED REFLECTIONS 79022 | NUMBER OF UNIQUE ACCEPTED REFLECTIONS 79022 | ||
so there may be something wrong with the data processing. | |||
The easiest thing one can do is to inspect INTEGRATE.LP - this lists scale factor, beam divergence and mosaicity for every reflection. There's a [[jiffies|jiffy]] called "scalefactors" which grep's the relevant lines from INTEGRATE.LP | |||