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Old way of Space group determination: Difference between revisions
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Old way of Space group determination (view source)
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* after CORRECT has thus run in P1, one may try other spacegroups by inspecting the table "DETERMINATION OF LATTICE CHARACTER AND BRAVAIS LATTICE" in [[IDXREF.LP]] (see the example below). | * after CORRECT has thus run in P1, one may try other spacegroups by inspecting the table "DETERMINATION OF LATTICE CHARACTER AND BRAVAIS LATTICE" in [[IDXREF.LP]] (see the example below). | ||
* for each possible lattice character, starting with the one corresponding to highest symmetry, do: | * for each possible lattice character, starting with the one corresponding to highest symmetry, do: | ||
** look up space groups corresponding to lattice characters from the list | ** look up space groups corresponding to lattice characters from the list BRAVAIS-TYPE / POSSIBLE SPACE-GROUPS FOR PROTEIN CRYSTALS in [[IDXREF.LP]] (repeated at bottom of this article). | ||
** modify SPACE_GROUP_NUMBER=<number according to that list> | ** modify SPACE_GROUP_NUMBER=<number according to that list> | ||
** 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> | ||
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Obviously there's a sharp increase from Lattice character 32 (QoF=2.8) to 14 (QoF=135.2) indicating that the highest symmetry spacegroups consistent with the observed pattern of Bragg reflections are oP (orthorhombic primitive). | Obviously there's a sharp increase from Lattice character 32 (QoF=2.8) to 14 (QoF=135.2) indicating that the highest symmetry spacegroups consistent with the observed pattern of Bragg reflections are oP (orthorhombic primitive). | ||
BRAVAIS- POSSIBLE SPACE-GROUPS FOR PROTEIN CRYSTALS | |||
TYPE [SPACE GROUP NUMBER,SYMBOL] | |||
aP [1,P1] | |||
mP [3,P2] [4,P2(1)] | |||
mC,mI [5,C2] | |||
oP [16,P222] [17,P222(1)] [18,P2(1)2(1)2] [19,P2(1)2(1)2(1)] | |||
oC [21,C222] [20,C222(1)] | |||
oF [22,F222] | |||
oI [23,I222] [24,I2(1)2(1)2(1)] | |||
tP [75,P4] [76,P4(1)] [77,P4(2)] [78,P4(3)] [89,P422] [90,P42(1)2] | |||
[91,P4(1)22] [92,P4(1)2(1)2] [93,P4(2)22] [94,P4(2)2(1)2] | |||
[95,P4(3)22] [96,P4(3)2(1)2] | |||
tI [79,I4] [80,I4(1)] [97,I422] [98,I4(1)22] | |||
hP [143,P3] [144,P3(1)] [145,P3(2)] [149,P312] [150,P321] [151,P3(1)12] | |||
[152,P3(1)21] [153,P3(2)12] [154,P3(2)21] [168,P6] [169,P6(1)] | |||
[170,P6(5)] [171,P6(2)] [172,P6(4)] [173,P6(3)] [177,P622] | |||
[178,P6(1)22] [179,P6(5)22] [180,P6(2)22] [181,P6(4)22] [182,P6(3)22] | |||
hR [146,R3] [155,R32] | |||
cP [195,P23] [198,P2(1)3] [207,P432] [208,P4(2)32] [212,P4(3)32] | |||
[213,P4(1)32] | |||
cF [196,F23] [209,F432] [210,F4(1)32] | |||
cI [197,I23] [199,I2(1)3] [211,I432] [214,I4(1)32] | |||