Hmm - profess has found you two 2 fold axes, 60 degrees apart. See
operators 3 and 4:
What is you space group? It looks a bit suspiciously special - you
couldnt have higher symmetry than you are using could you?
Eleanor
Sangkee Rhee wrote:
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Dear...
There are 3 monomers in ASU in my MAD-structure, and
current density and model from RESOLVE indicates that 3
monomers
are related by 3-fold NCS.
To find out this 3-fold NCS using PROFESS, I ran PROFESSS
using
10 Se sites. The output is following...
However, I can not figure out any 3-fold symmetry from this
log file.
Could anyone give comments on this output ?
Thanks..
Sangkee Rhee
School of Agricultural Biotechnology
Seoul National University, Seoul, KOREA
E-mail: [EMAIL PROTECTED]
=======================================================
############################################
LIST OF TRIANGLES FOUND, SORTED by Distance
############################################
Logical name: XYZOUT File name:
/data1/disk02/srhee/0current_proj/TflA/ccp4/HA_professs.pdb
unknown-format file is being opened on unit 1 for OUTPUT.
Ntr D12 D23 D31 Atom1[sym,shft]
Atom2[sym,shft] Atom3[sym,shft] Segid
17 9.37 12.31 13.39 10 [ 1+0+0+0] 4 [
1+0+0+0] 2 [ 1+0+0+0] A
11 9.37 14.45 18.23 4 [ 1+0+0+0] 10 [
1+0+0+0] 7 [ 2+1+0+0] B
6 12.31 19.97 19.42 2 [ 1+0+0+0] 10 [
1+0+0+0] 1 [ 3-1+0+0] C
16 12.31 19.42 19.97 10 [ 1+0+0+0] 2 [
1+0+0+0] 1 [ 3-1+0+0] D
3 13.36 19.42 21.08 1 [ 1+0+0+0] 8 [
1+0+0+0] 10 [ 3+0-1+0] E
18 9.37 21.08 24.63 10 [ 1+0+0+0] 4 [
1+0+0+0] 8 [ 3-1+0+0] F
8 19.97 19.98 19.97 3 [ 1+0+0+0] 2 [
1+0+0+0] 1 [ 3-1+0+0] G
5 19.97 19.97 19.98 2 [ 1+0+0+0] 3 [
1+0+0+0] 1 [ 3-1+0+0] H
4 19.97 19.97 19.98 2 [ 1+0+0+0] 1 [
3-1+0+0] 3 [ 1+0+0+0] I
7 19.98 19.97 19.97 3 [ 1+0+0+0] 1 [
3-1+0+0] 2 [ 1+0+0+0] J
2 19.98 19.97 19.97 1 [ 1+0+0+0] 3 [
3+0-1+0] 2 [ 3+0-1+0] K
1 19.97 19.98 19.97 1 [ 1+0+0+0] 2 [
3+0-1+0] 3 [ 3+0-1+0] L
10 24.65 24.63 24.66 4 [ 1+0+0+0] 9 [
1+0+0+0] 8 [ 3-1+0+0] M
9 24.63 24.65 24.66 4 [ 1+0+0+0] 8 [
3-1+0+0] 9 [ 1+0+0+0] N
14 24.65 24.66 24.63 9 [ 1+0+0+0] 4 [
1+0+0+0] 8 [ 3-1+0+0] O
15 24.66 24.65 24.63 9 [ 1+0+0+0] 8 [
3-1+0+0] 4 [ 1+0+0+0] P
12 24.63 24.66 24.65 8 [ 1+0+0+0] 4 [
3+0-1+0] 9 [ 3+0-1+0] Q
13 24.66 24.63 24.65 8 [ 1+0+0+0] 9 [
3+0-1+0] 4 [ 3+0-1+0] R
number of operators to check between matched triangles 31
##################################
Number of unique operators 7
##################################
These will now be sorted according to Natoms and rotation
loop
Operator 3 Polar 90.00 -29.99 180.00 Rotation
Order: 2 Natoms paired 18
Operator 3 Trans in As 43.38 75.13 152.87 Number of
input atoms used: 9
Operator 3 Number of input atoms used 9 from set of
10
Operator 3 Euler+Trans for dm: 0.00 180.01 -120.01
43.38 75.13 152.87
Operator 4 Polar 90.00 29.99 180.00 Rotation
Order: 0 Natoms paired 18
Operator 4 Trans in As -16.84 -62.69 152.88 Number of
input atoms used: 9
Operator 4 Number of input atoms used 9 from set of
10
Operator 4 Euler+Trans for dm: 0.00 180.01 120.01
-16.84 -62.69 152.88
Operator 2 Polar 90.03 35.70 180.00 Rotation
Order: 2 Natoms paired 3
Operator 2 Trans in As 82.86 -115.28 45.90 Number of
input atoms used: 3
Operator 2 Number of input atoms used 3 from set of
10
Operator 2 Euler+Trans for dm: 0.00 180.04 108.60
82.86 -115.28 45.90
Operator 5 Polar 90.04 -24.30 179.99 Rotation
Order: 2 Natoms paired 3
Operator 5 Trans in As 9.73 21.18 198.77 Number of
input atoms used: 3
Operator 5 Number of input atoms used 3 from set of
10
Operator 5 Euler+Trans for dm: 0.00 180.08 -131.40
9.73 21.18 198.77
Operator 18 Polar 89.95 -42.48 180.00 Rotation
Order: 2 Natoms paired 3
Operator 18 Trans in As 107.14 117.20 133.01 Number of
input atoms used: 3
Operator 18 Number of input atoms used 3 from set of
10
Operator 18 Euler+Trans for dm: 0.00 179.92 -95.05
107.14 117.20 133.01
Operator 23 Polar 0.07 -179.99 95.04 Rotation
Order: 0 Natoms paired 3
Operator 23 Trans in As -59.10 10.08 -19.90 Number of
input atoms used: 3
Operator 23 Number of input atoms used 3 from set of
10
Operator 23 Euler+Trans for dm: 0.00 -0.08 95.05
-59.10 10.08 -19.90
Operator 27 Polar 0.06 -0.01 144.96 Rotation
Order: 0 Natoms paired 3
Operator 27 Trans in As -33.03 -66.26 19.80 Number of
input atoms used: 3
Operator 27 Number of input atoms used 3 from set of
10
Operator 27 Euler+Trans for dm: 0.00 0.11 144.96
-33.03 -66.26 19.80
########################################################
Angles between best operators with non-zero rotation order
- check for higher symmetry such as tetramers, hexamers
Angle equal -1.0 indicates zero rotation order
########################################################
To: 3 4 2 5 18 23 27
Rotn: 180 180 180 180 180 95 145
Order: 2 0 2 2 2 0 0
From:
2 65.7 -1.0
5 5.7 -1.0 60.0
18 12.5 -1.0 78.2 18.2
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tel;fax:+44 (0) 1904 328266
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