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Space group determination: Difference between revisions
→Space group selected by XDS: ambiguous with respect to enantiomorph and screw axes
(start to enumerate space groups that need also to be considered when CORRECT chooses a certain spacegroup) |
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In many cases the automatic choice is the correct one, and re-running the CORRECT step is then not necessary. However, neither the correct enantiomorph nor screw axes (see below) are determined automatically by XDS. | In many cases the automatic choice is the correct one, and re-running the CORRECT step is then not necessary. However, neither the correct enantiomorph nor screw axes (see below) are determined automatically by XDS. | ||
For example, if CORRECT suggests 197 (I23) it may as well be 199 ( | For example, if CORRECT suggests 197 (I23) it may as well be 199 (I2<sub>1</sub>3); 211 (I432) may as well be 214 (I4<sub>1</sub>32); 75 may in fact be 76, 77, 78. | ||
{| cellpadding="10" cellspacing="0" border="1" | |||
! If CORRECT suggests | |||
! it could just as well be | |||
! Comment | |||
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| 1 || - || | |||
|- | |||
| 3 || 4 || screw axis listing lets you decide | |||
|- | |||
| 5 || - || | |||
|- | |||
| 16 || 17, 18, 19 || screw axis listing lets you decide | |||
|- | |||
| 21 || 20 || screw axis listing does not let you decide | |||
|- | |||
| 23 || 24 || screw axis listing does not let you decide | |||
|- | |||
| 75 || 76, 77, 78 || screw axis listing lets you decide, except between 76/78 enantiomorphs | |||
|- | |||
| 89 || 90, 91, 92, 93, 94, 95, 96 || screw axis listing lets you decide, except between 91/95 and 92/96 enantiomorphs | |||
|- | |||
| 79 || 80 || screw axis listing lets you decide | |||
|- | |||
| 97 || 98 || screw axis listing lets you decide | |||
|- | |||
| 143 || 144, 145 || screw axis listing lets you decide, except between 144/145 enantiomorphs | |||
|- | |||
| 149 || 151, 153 || screw axis listing lets you decide, except between 151/153 enantiomorphs | |||
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== Space group selected by user == | == Space group selected by user == | ||