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→XDS data reduction of high-remote, peak and inflection
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The other thing that you might want to try yourself, or just fill in, is | 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.). This | instead of the the default (7000. 30000.). This results in 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. | It turns out that the spot shapes are actually so irregular that XDS stops after the IDXREF step, with a long warning message. This is because it cannot index (within default error margins) enough reflections (50% is the cutoff). When that occurs, one simply continues with the step after IDXREF: | ||
JOBS= DEFPIX INTEGRATE CORRECT | |||
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, but the correct spacegroup (22) is identified by CORRECT. | |||
Optimization: after this first data reduction pass, I use the "post-refined" geometric parameters, and the correct spacegroup (as given in CORRECT.LP, and written to GXPARM.XDS), for a second pass. Thus I need to | |||
mv GXPAM.XDS XPARM.XDS | mv GXPAM.XDS XPARM.XDS | ||
and | and modify XDS.INP to read | ||
JOBS= INTEGRATE CORRECT | JOBS= INTEGRATE CORRECT | ||
Afterwards, another xds_par run gives the final intensities. Repeating this optimization sometimes helps. | |||
=== High-remote === | === High-remote === | ||