hi
I have probelm in solving a protein structure.
I have a protein which has sequence homology of 60-67 % with other species who has already been solved. But using those structures as models I tried to solve my protein structure I was not getting solution at all.
Let me tell the details of the data
The crystal belong to orthorhombic P212121.
The data of 2.7A resolution
Using amore I get solution in this fashion
#CCP4I VERSION CCP4Interface 1.3.20
#CCP4I SCRIPT MR fit b8d-At
#CCP4I DATE 09 Dec 2005 11:02:01
#CCP4I USER punit
#CCP4I PROJECT
#CCP4I JOB_ID 90
#CCP4I SYMMETRY P212121
#CCP4I CELL 57.1420 62.3060 83.6460 90.0000 90.0000 90.0000
#CCP4I RESOLUTION 4.0 15.0
SOLUTIONF1_1 1 117.44 71.44 224.13 0.0254 0.2824 0.3640 44.5 47.3 53.0 1
SOLUTIONF2_1 1 114.90 70.81 226.53 0.0330 0.2835 0.3644 44.6 47.7 52.3 2
SOLUTIONF3_1 1 113.40 70.61 227.33 0.0348 0.2856 0.3634 44.4 47.8 50.8 3
SOLUTIONF4_1 1 64.42 71.50 33.05 0.3609 0.2964 0.4779 43.7 46.6 53.9 4
SOLUTIONF5_1 1 64.10 71.77 33.23 0.3594 0.2964 0.4780 43.8 46.6 53.8 5
SOLUTIONF6_1 1 144.02 90.28 158.50 0.4101 0.0864 0.1209 41.3 48.7 50.9 6
SOLUTIONF7_1 1 144.74 80.88 359.65 0.1362 0.3173 0.1414 42.7 48.1 53.0 7
SOLUTIONF8_1 1 63.66 73.25 33.33 0.3575 0.2992 0.4780 43.9 46.6 53.3 8
SOLUTIONF9_1 1 65.18 71.20 32.66 0.3611 0.2960 0.4773 43.2 46.6 53.5 9
I tried in molrep program also it is also giving same probelm .
If anybody could tell where I am making mistake.
I tried to index in
Lattice Metric tensor Best cell (symmetrized)
distortion index Best cell (without symmetry restrains)
primitive cubic 9.47% 83.20 57.09 61.72 90.28 89.03 89.68
67.34 67.34 67.34 90.00 90.00 90.00
I centred cubic 23.00% 100.64 102.75 83.87 64.73 68.25 48.95
95.75 95.75 95.75 90.00 90.00 90.00
F centred cubic 23.27% 117.17 118.94 117.92 90.74 58.12 63.04
118.01 118.01 118.01 90.00 90.00 90.00
p rhombohedral 9.46% 83.20 57.09 61.72 90.28 90.97 90.32
67.34 67.34 67.34 90.53 90.53 90.53
102.80 102.80 117.17 90.00 90.00 120.00
p hexagonal 13.63% 61.72 57.09 83.20 90.32 90.97 90.28
59.41 59.41 83.20 90.00 90.00 120.00
p tetragonal 1.89% 57.09 61.72 83.20 90.97 89.68 89.72
59.41 59.41 83.20 90.00 90.00 90.00
I cen tetragonal 11.66% 61.72 57.09 185.11 72.44 71.54 90.28
59.41 59.41 185.11 90.00 90.00 90.00
p orthorhombic 0.44% 57.09 61.72 83.20 90.97 89.68 89.72
57.09 61.72 83.20 90.00 90.00 90.00
C cen orthorhombic 1.89% 83.87 84.28 83.20 90.49 89.06 94.46
83.87 84.28 83.20 90.00 90.00 90.00
I cen orthorhombic 11.51% 57.09 61.72 185.11 71.54 107.56 89.72
57.09 61.72 185.11 90.00 90.00 90.00
F cen orthorhombic 11.65% 83.87 84.28 185.11 88.42 116.00 94.46
83.87 84.28 185.11 90.00 90.00 90.00
p monoclinic 0.18% 61.72 57.09 83.20 90.32 90.97 90.28
61.72 57.09 83.20 90.00 90.97 90.00
C cen monoclinic 1.85% 83.87 84.28 83.20 89.51 90.94 94.46
83.87 84.28 83.20 90.00 90.94 90.00
p triclinic 0.00% 57.09 61.72 83.20 90.97 90.32 90.28
autoindex unit cell 57.09 61.72 83.20 90.97 90.32 90.28
crystal rotx, roty, rotz -122.108 121.025 14.474
I tried in tetragonal, monoclinic also but best was orthorhombic only.
plz give me suggestions to solve this probelm
Thanking you
Ethayathulla
A.S.Ethayathulla,Ph.D.
Department of Biophysics
All India Institute of Medical Sciences
Ansari Nagar
New Delhi-110029
India.
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