Dear Crystallographers,
In an effort to cover my bases in a structure of spacegroup P3212 with hemihedral twinning, I re-solved the structure in P1, expecting if all went well to see the tetrameric search model appear by appropriate crystallographic operators in the P1 cell. The first complete MR solution indeed conformed to this, but the second solution was interesting: the last placed tetramer had unexpectedly-strange Euler angles (see below at "###"). Is there something to this, or is it something I don't yet understand about Euler angles? Or could this be related somehow to the twinning?
All the best,
Jacob Keller
Solution #1 annotation (history):
SOLU SET RFZ=8.7 TFZ=* PAK=0 LLG=74 RF++ TFZ=18.8 PAK=0 LLG=327 (& TFZ=17.8
PAK=0 LLG=312 & TFZ=16.7 PAK=0 LLG=295 & TFZ=16.6 PAK=0 LLG=290) LLG+=(327 & 700
& 1254 & 1900) LLG=50887 PAK=0 RFZ=8.2 TFZ=19.7 PAK=0 LLG=896 LLG=70879
SOLU SPAC P 1
SOLU 6DIM ENSE ensemble1 EULER 240.0 0.0 0.0 FRAC -0.06 0.06 0.01 BFAC -0.14
SOLU 6DIM ENSE ensemble1 EULER 120.0 180.0 0.0 FRAC -0.06 0.06 3.01 BFAC 0.19
SOLU 6DIM ENSE ensemble1 EULER 120.0 0.0 0.0 FRAC 0.94 -0.94 0.34 BFAC 0.19
SOLU 6DIM ENSE ensemble1 EULER 0.0 180.0 0.0 FRAC 0.94 -0.94 2.34 BFAC 0.20
SOLU 6DIM ENSE ensemble1 EULER 240.0 180.0 0.0 FRAC -0.06 -0.94 2.67 BFAC 0.02
SOLU 6DIM ENSE ensemble1 EULER 0.0 0.0 0.0 FRAC -0.06 -0.94 -0.33 BFAC -0.00
SOLU ENSEMBLE ensemble1 VRMS DELTA -0.1302 RMSD 0.56 #VRMS 0.43
Solution #2 annotation (history):
SOLU SET RFZ=8.7 TFZ=* PAK=0 LLG=74 RF++ TFZ=18.8 PAK=0 LLG=327 (& TFZ=17.8
PAK=0 LLG=312 & TFZ=16.7 PAK=0 LLG=295 & TFZ=16.6 PAK=0 LLG=290) LLG+=(327 & 700
& 1254 & 1900) LLG=50887 PAK=0 RFZ=7.1 TFZ=16.2 PAK=2 LLG=833 LLG=49532
SOLU SPAC P 1
SOLU 6DIM ENSE ensemble1 EULER 240.0 0.0 0.0 FRAC -0.08 0.06 0.01 BFAC -1.73
SOLU 6DIM ENSE ensemble1 EULER 120.0 180.0 0.0 FRAC -0.08 0.06 3.01 BFAC -1.69
SOLU 6DIM ENSE ensemble1 EULER 120.0 0.0 0.0 FRAC 0.92 -0.94 0.35 BFAC -1.40
SOLU 6DIM ENSE ensemble1 EULER 0.0 180.0 0.0 FRAC 0.92 -0.94 2.35 BFAC -1.32
SOLU 6DIM ENSE ensemble1 EULER 240.0 180.0 0.0 FRAC -0.08 -0.94 2.68 BFAC -1.81
### SOLU 6DIM ENSE ensemble1 EULER 138.2 179.6 70.7 FRAC 0.25 -0.56 3.17 BFAC 50.00
SOLU ENSEMBLE ensemble1 VRMS DELTA -0.1166 RMSD 0.56 #VRMS 0.44
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Jacob Pearson Keller, PhD
Looger Lab/HHMI Janelia Research Campus
19700 Helix Dr, Ashburn, VA 20147
email: [log in to unmask]
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