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Solve a small-molecule structure: Difference between revisions
→use POINTLESS to find possible spacegroups
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UNIT_CELL_CONSTANTS= 14.433 28.704 8.488 90.000 90.000 90.000 | UNIT_CELL_CONSTANTS= 14.433 28.704 8.488 90.000 90.000 90.000 | ||
INPUT_FILE=XDS_ASCII.HKL | INPUT_FILE=XDS_ASCII.HKL | ||
OUTPUT_FILE=56.hkl | OUTPUT_FILE=56.hkl SHELX | ||
Please note that the file 56.ins has to be set up manually in this case (just take the 56.ins from above, and adjust the symops and cell parameters). The numbers after "FIND" and "PLOP" should probably be adjusted in proportion to the expected number of atoms in the asymmetric unit. | Please note that the file 56.ins has to be set up manually in this case (just take the 56.ins from above, and adjust the symops and cell parameters). The numbers after "FIND" and "PLOP" should probably be adjusted in proportion to the expected number of atoms in the asymmetric unit. | ||