Hi all,
I'm having a difficult time rotating a map from crystal A to crystal B.
I obtained the transformation matrices from lsqkab. Specifically, the Crowther (Euler) Alpha beta gamma angles and the orthogonal A translation vector from superpose I supplied directly to maprot.
However, the rotated map does not overlay with the target structure at all.
Any ideas?
Thanks!,
F
Here are the log files :
lsqkab:
ROTATION MATRIX:
-0.40473 0.58092 0.70621
-0.18898 0.70248 -0.68616
-0.89469 -0.41117 -0.17453
TRANSLATION VECTOR IN AS -4.98599 26.07288 -22.20167
TRANSLATION VECTOR IN fractions of cell edge 0.134444 0.402062 -0.100921
ROTATION MATRIX
-0.405 0.581 0.706
-0.189 0.702 -0.686
-0.895 -0.411 -0.175
PATTERSON SPHERICAL POLARS OMEGA PHI CHI OMEGA TO AXIS ZO PHI FROM AXIS XO TO AXIS YO
WHEN BETA=0 CAN ONLY DEFINE ALPHA + GAMMA .
WHEN BETA = 180 CAN ONLY DEFINE GAMMA - ALPHA.
trace 0.1232092
not 10- dc(1),dc(2),dc(3),chk 0.1529777 0.8905933 -0.4283007
1.000000
CROWTHER (Euler) ALPHA BETA GAMMA 135.82501 -100.05162 155.31825
SPHERICAL POLARS OMEGA PHI CHI 115.35986 80.25346 116.00163
DIRECTION COSINES OF ROTATION AXIS 0.15298 0.89059 -0.42830
maprot script:
MODE FROM
SYMMETRY WORK 5
XYZLIM -32 57 -21 30 -15 41
GRID WORK 100 48 60
CELL WORK 105.9580 49.9510 62.6330 90.0000 114.7000 90.0000
AVERAGE
ROTATE EULER 135.82501 -100.05162 155.31825
TRANS -4.98599 26.07288 -22.20167
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