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Old way of Space group determination: Difference between revisions
Old way of Space group determination (view source)
Revision as of 14:35, 16 November 2007
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** modify or insert REIDX=<12 numbers corresponding to the lattice character, from the table> | ** modify or insert REIDX=<12 numbers corresponding to the lattice character, from the table> | ||
** modify or insert UNIT_CELL_PARAMETERS= according to table, but make them obey space group requirements | ** modify or insert UNIT_CELL_PARAMETERS= according to table, but make them obey space group requirements | ||
* run XDS with JOB=CORRECT. Inspect [[CORRECT.LP]] and note R-factors, I/sigma and a and b modifiers of standard deviations | ** run XDS with JOB=CORRECT. Inspect [[CORRECT.LP]] and note R-factors, I/sigma and a and b modifiers of standard deviations | ||
** for many Bravais lattices (tP tI hP hR cP cF cI), there are several possible Laue symmetries and thus several possible space groups. In these cases, only the SPACE_GROUP_NUMBER has to be changed, and the CORRECT step re-run. | |||
* repeat for each possible lattice character and finally decide on space group(s) | * repeat for each possible lattice character and finally decide on space group(s) | ||
Example | == Example == | ||
LATTICE- BRAVAIS- QUALITY UNIT CELL CONSTANTS (ANGSTROEM & DEGREES) REINDEXING CARD (CORRECT) | LATTICE- BRAVAIS- QUALITY UNIT CELL CONSTANTS (ANGSTROEM & DEGREES) REINDEXING CARD (CORRECT) | ||
CHARACTER LATTICE OF FIT a b c alpha beta gamma | CHARACTER LATTICE OF FIT a b c alpha beta gamma | ||
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REIDX= -1 0 0 0 0 1 0 0 0 0 -1 0 | REIDX= -1 0 0 0 0 1 0 0 0 0 -1 0 | ||
If the R-factors are good, one should then inspect the table '''REFLECTIONS OF TYPE H,0,0 0,K,0 0,0,L OR EXPECTED TO BE ABSENT (*)''' in [[CORRECT.LP]] to find out if the expected screw axes are indeed there. | If the R-factors are good, one should then inspect the table '''REFLECTIONS OF TYPE H,0,0 0,K,0 0,0,L OR EXPECTED TO BE ABSENT (*)''' in [[CORRECT.LP]] to find out if the expected screw axes are indeed there. | ||
== List of Bravais-lattices and their corresponding space group possibilities == | |||
BRAVAIS- POSSIBLE SPACE-GROUPS FOR PROTEIN CRYSTALS | BRAVAIS- POSSIBLE SPACE-GROUPS FOR PROTEIN CRYSTALS | ||