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3CSL: Difference between revisions
→XDS data reduction of high-remote, peak and inflection
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== XDS data reduction of high-remote, peak and inflection == | == XDS data reduction of high-remote, peak and inflection == | ||
The script [[generate_XDS.INP]] may be used to get a suitable first [[XDS.INP]] file for each of the three wavelengths. Unfortunately the beamline software did not put the correct X and Y position of the direct beam into the header. So you will have to [[Obtaining ORGX ORGY|find]] this yourself, using [[adxv]] or [[ | The script [[generate_XDS.INP]] may be used to get a suitable first [[XDS.INP]] file for each of the three wavelengths. Unfortunately the beamline software did not put the correct X and Y position of the direct beam into the header. So you will have to [[Obtaining ORGX ORGY|find]] this yourself, using [[adxv]] or [[XDS-viewer]]. Or just use: | ||
ORGX= 1536 ORGY= 1520 | ORGX= 1536 ORGY= 1520 | ||
The other thing that you might want to | The other thing that you might want to try yourself, or just fill in, is | ||
VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=8000. 30000. ! often 8000 is ok | VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=8000. 30000. ! often 8000 is ok | ||
instead of the the default (7000. 30000.). | instead of the the default (7000. 30000.). This gives a good mask for the beamstop shadow. | ||
Other than that, the three MAD wavelengths can be processed once with default parameters, as written into [[XDS.INP]] by [[generate_XDS.INP]]. This data reduction therefore proceeds in spacegroup P1. After that, | |||
mv GXPAM.XDS XPARM.XDS | |||
and another (optimized) integration pass should be performed, after setting | |||
JOBS= INTEGRATE CORRECT | |||
This second pass proceeds in the correct spacegroup (22) which was identified by CORRECT at the end of the first pass. | |||
=== High-remote === | === High-remote === | ||
Due to a beamline problem, high-remote data collection stopped after 269 frames (the final frame is already affected). After restart of the beamline, another 100 frames were collected but they later turned out to merge badly with the first 269 frames - a hint that the monochromator was still heating up, or similar. So the latter frames were left out. The 269 frames are [ftp://turn5.biologie.uni-konstanz.de/pub/datasets/3csl-hrem.tar here] (1.4 Gb). | Due to a beamline problem, high-remote data collection stopped after 269 frames of 0.5° (the final frame is already affected). After restart of the beamline, another 100 frames were collected but they later turned out to merge badly with the first 269 frames - a hint that the monochromator was still heating up, or similar. So the latter frames were left out. The 269 frames are [ftp://turn5.biologie.uni-konstanz.de/pub/datasets/3csl-hrem.tar here] (1.4 Gb). | ||
=== Peak === | === Peak === | ||
360 frames at the peak wavelength were collected after the high-remote data. They can be downloaded from [ftp://turn5.biologie.uni-konstanz.de/pub/datasets/3csl-pk.tar here] ( | 360 frames (0.5° oscillation) at the peak wavelength were collected after the high-remote data. They can be downloaded from [ftp://turn5.biologie.uni-konstanz.de/pub/datasets/3csl-pk.tar here] (1.9 Gb). | ||
=== Inflection === | === Inflection === | ||
360 frames at the inflection wavelength were collected after the peak data. They can be downloaded from [ftp://turn5.biologie.uni-konstanz.de/pub/datasets/3csl-ip.tar here] ( | 360 frames (0.5° oscillation) at the inflection wavelength were collected after the peak data. They can be downloaded from [ftp://turn5.biologie.uni-konstanz.de/pub/datasets/3csl-ip.tar here] (1.8 Gb). | ||