Dear Alaa, to find the geometrically possible number of reflections, there is the XPLAN step of XDS - see https://xds.mr.mpg.de/html_doc/xds_program.html#XPLAN , with keywords documented at https://xds.mr.mpg.de/html_doc/xds_parameters.html#STARTING_ANGLES_OF_SPINDLE_ROTATION= and below.
In short, JOB=XPLAN estimates the completeness of reflection data, expected to be collected for each given starting angle (with STARTING_ANGLES_OF_SPINDLE_ROTATION=a b c) and total crystal rotation (iwith TOTAL_SPINDLE_ROTATION_RANGES=d e f), and reports the results for a number of selected resolution shells ( RESOLUTION_SHELLS=r1 r2 ... r13) in the file XPLAN.LP. For planning a data collection, you set a b c, d e f, and r1 .. r13 as documented. In your case, the data are already measured, so set a and b to the STARTING_ANGLE (probably 0) of your experiment, and c can be set to 1 (it cannot be 0). Similarly, set d and e to the value you are interested in, and f=1. Up to 13 upper limits of resolution ranges can be specified. Hope this helps, Kay On Tue, 9 Dec 2025 17:43:44 +0100, Alaa Shaikhqasem <[email protected]> wrote: >Dear CCP4BB community, > >I have collected several partial rotation wedges from the same crystal, >and each wedge was processed separately in XDS. From each >processing run, I know the experimental completeness (i.e., the fraction >of reflections actually observed). > >I would like to determine the theoretical/predicted completeness for >each wedge, meaning: how many reflections should be >measurable from that specific rotation range, given the crystal symmetry >and geometry, regardless of whether they were actually >observed. > >Specifically: > > * Is there a way in XDS to compute the expected number of reflections >for an arbitrary rotation range (e.g., from angle X° to > Y°)? > > * Can XDS output the theoretical completeness of such a wedge relative >to a full 360° dataset? > > * If not directly available in XDS, what tools or workflow would you >recommend to calculate this? > >My goal is to compare the experimental completeness per wedge with the >predicted completeness of that same wedge, to understand >how much coverage is intrinsically possible from that rotation interval. > >Any suggestions, especially for doing this within XDS or with related >tools, would be greatly appreciated. > >Thank you! >Alaa > >######################################################################## > >To unsubscribe from the CCP4BB list, click the following link: >https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > >This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing >list hosted by www.jiscmail.ac.uk, terms & conditions are available at >https://www.jiscmail.ac.uk/policyandsecurity/ > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
