That looks pretty solved to me - there are 3 possible solutions; first
1,2,3 solutions are al more or less identical. Then 4,5,8,9 are also
more or less the same. Ditto 6&7. Build the models, then start
refinement with all your data
Things to consider...
Space group correct for the translation search? You can test others if
you arent sure from the GUI for Amore and Molrep and Phaser
Do you expect only one molecule in the asymm unit?
And with succh homology you may as well use data to 3A at least..
Also try MOLREP and PHASER - if they all give related solutions you can
be pretty confident
Robert Immormino wrote:
if you are uncertain about the particular space group, it might be
worth running phaser. it will allow you to test all space groups
belonging to a particular point group. for example, in the point
group P2x2x2x you can search P2221 P22121 P212121
Robert
On 9 Dec 2005 07:21:04 -0000, *Ethayathulla Abdulsamath*
<[EMAIL PROTECTED] <mailto:[EMAIL PROTECTED]>> wrote:
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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