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[ccp4bb]: problems with understanding TRACER
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> On Tue, 15 Apr 2003, OnLineHelpForm wrote:
>
> > I am using ccp4 version release-4_2_1.
> > I am not using ccp4i.
> > I am using the osf1new operating system.
> > My compiler is: native
> > I installed using ccp4bins
> > The problem is as follows:
> > Hello!
> >
> > I would like to understand the output of program TRACER. We are having some problems
> > with a protein structure and are not sure if we have correct space group.
> >
> > Current space group is C2.
> >
> > Here is the input for tracer:
> > tracer \
> > << 'END-tracer'
> > TITLE tracer test DEFmo
> > DEL 1.0 ! allowed discrepancy
> > CELL 69.290 47.410 112.550 90.00 87.80 90.00 ! cell parameters
> > CCENTRED ! supplied cell is C-centred
> > REDUCED ! find reduced cell
> >
> > END
> > 'END-tracer'
> >
> > And the output:
> >
> >
> >
> >
> > 1##########################################################
> > ##########################################################
> > ##########################################################
> > ### CCP PROGRAM SUITE: TRACER VERSION 3.5: 24/11/95##
> > ##########################################################
> > User: miha Run date: 14/ 4/03 Run time:13:57:23
> >
> >
> > Please reference: Collaborative Computational Project, Number 4. 1994.
> > "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
> >
> > as well as any specific reference in the program write-up.
> >
> >
> > Acknowledgements
> > Program TRACER from S.L. LAWTON
> > J. Applied Crystallography 6,309-346,(1973)
> > Data line--- TITLE tracer test DEFmo
> > Data line--- DEL 1.0 ! allowed discrepancy
> > Data line--- CELL 69.290 47.410 112.550 90.00 87.80 90.00 ! cell parameters
> > Data line--- CCENTRED ! supplied cell is C-centred
> > Data line--- REDUCED ! find reduced cell
> >
> > tracer test DEFmo
> >
> >
> > Lattices used and generated by TRACER
> >
> > CELL(1)
> > CELL(2)
> > CELL(3) Reduced Cell
> > CELL(4) Reduced Cell (Conventional Orientation)
> > CELL (5) MONOCLINIC (C-Centered)
> >
> > Transformation Matrices
> >
> > CELL(1) To CELL(2) CELL(2) To CELL(1)
> > 0.50 0.50 0.00 0.00 -1.00 0.00
> > -1.00 0.00 0.00 2.00 1.00 0.00
> > 0.00 0.00 1.00 0.00 0.00 1.00
> > MOD = 0.5000 MOD = 2.0000
> >
> > CELL(2) To CELL(3) CELL(3) To CELL(2)
> > 1 0 0 1 0 0
> > 1 1 0 -1 1 0
> > 0 0 1 0 0 1
> > MOD = 1.0000 MOD = 1.0000
> >
> > CELL(2) To CELL(4) CELL(4) To CELL(2)
> > -1 -1 0 0 0 -1
> > 0 0 1 -1 0 1
> > -1 0 0 0 1 0
> > MOD = 1.0000 MOD = 1.0000
> >
> >
> > tracer test DEFmo
> >
> > CELL (4) to CELL (5) CELL (5) to CELL (4)
> > -1.00 0.00 1.00 -0.50 0.50 0.00
> > 1.00 0.00 1.00 0.00 0.00 1.00
> > 0.00 1.00 0.00 0.00 0.50 0.00
> > MOD = 2.0000 MOD = 0.5000
> >
> > CELL (1) To CELL (3) CELL (3) To CELL (1)
> >
> >
> > 0.50 0.50 0.00 1.00 -1.00 0.00
> > -0.50 0.50 0.00 1.00 1.00 0.00
> > 0.00 0.00 1.00 0.00 0.00 1.00
> > MOD = 0.5000 MOD = 2.0000
> >
> >
> > CELL (1) To CELL (4) CELL (4) To CELL (1)
> >
> >
> > 0.50 -0.50 0.00 1.00 0.00 -1.00
> > 0.00 0.00 1.00 -1.00 0.00 -1.00
> > -0.50 -0.50 0.00 0.00 1.00 0.00
> > MOD = 0.5000 MOD = 2.0000
> >
> > CELL (1) to CELL (5) CELL (5) to CELL (1)
> > -1.00 0.00 0.00 -1.00 0.00 0.00
> > 0.00 -1.00 0.00 0.00 -1.00 0.00
> > 0.00 0.00 1.00 0.00 0.00 1.00
> > MOD = 1.0000 MOD = 1.0000
> >
> > tracer test DEFmo
> >
> > Lattice Parameters of CELL(1) --
> > A = 69.2900 ALPHA = 90.0000
> > B = 47.4100 BETA = 87.8000
> > C = 112.5500 GAMMA = 90.0000
> > A* = 0.014443 ALPHA* = 90.0000
> > B* = 0.021093 BETA * = 92.2000
> > C* = 0.008891 GAMMA* = 90.0000
> > V = 369458.562
> > V* = 0.000002707
> >
> > Natural trigonometric values of the ANGLES
> > ANGLE Sin Cos
> > ALPHA 90.0000 1.00000 0.00000
> > BETA 87.8000 0.99926 0.03839
> > GAMMA 90.0000 1.00000 0.00000
> > ALPHA* 90.0000 1.00000 0.00000
> > BETA * 92.2000 0.99926 -0.03839
> > GAMMA* 90.0000 1.00000 0.00000
> >
> > tracer test DEFmo
> >
> > Lattice Parameters of CELL(2) --
> > A = 41.9786 ALPHA = 92.2000
> > B = 69.2900 BETA = 88.1845
> > C = 112.5500 GAMMA = 145.6191
> > A* = 0.042185 ALPHA* = 88.7573
> > B* = 0.025563 BETA * = 90.0001
> > C* = 0.008891 GAMMA* = 34.4007
> > V = 184729.391
> > V* = 0.000005413
> >
> > Natural trigonometric values of the ANGLES
> > ANGLE Sin Cos
> > ALPHA 92.2000 0.99926 -0.03839
> > BETA 88.1845 0.99950 0.03168
> > GAMMA 145.6191 0.56469 -0.82530
> > ALPHA* 88.7573 0.99976 0.02169
> > BETA * 90.0001 1.00000 0.00000
> > GAMMA* 34.4007 0.56498 0.82511
> >
> > tracer test DEFmo
> >
> > Lattice parameters of CELL (3) -- Reduced CELL
> > A = 41.9786 ALPHA = 91.8155
> > B = 41.9786 BETA = 88.1845
> > C = 112.5500 GAMMA = 111.2381
> > A* = 0.025563 ALPHA* = 88.7573
> > B* = 0.025563 BETA * = 91.2428
> > C* = 0.008891 GAMMA* = 68.8013
> > V = 184729.359
> > V* = 0.000005413
> >
> > Natural trigonometric values of the ANGLES
> > ANGLE Sin Cos
> > ALPHA 91.8155 0.99950 -0.03168
> > BETA 88.1845 0.99950 0.03168
> > GAMMA 111.2381 0.93208 -0.36224
> > ALPHA* 88.7573 0.99976 0.02169
> > BETA * 91.2428 0.99976 -0.02169
> > GAMMA* 68.8013 0.93233 0.36160
> >
> > Scalars corresponding to this REDUCED CELL
> > R(1,1) = 1762.20 R(2,2) = 1762.20 R(3,3) = 12667.50
> > R(2,3) = -149.68 R(3,1) = 149.69 R(1,2) = -638.35
> > R(2,3) + R(3,1) + R(1,2) = -638.34
> >
> > tracer test DEFmo
> >
> > Lattice parameters of CELL (4) -- Reduced cell (conventional orientation)
> > A = 41.9786 ALPHA = 91.8155
> > B = 112.5500 BETA = 111.2381
> > C = 41.9786 GAMMA = 88.1845
> > A* = 0.025563 ALPHA* = 88.7572
> > B* = 0.008891 BETA * = 68.8013
> > C* = 0.025563 GAMMA* = 91.2427
> > V = 184729.375
> > V* = 0.000005413
> >
> > Natural trigonometric values of the ANGLES
> > ANGLE Sin Cos
> > ALPHA 91.8155 0.99950 -0.03168
> > BETA 111.2381 0.93208 -0.36224
> > GAMMA 88.1845 0.99950 0.03168
> > ALPHA* 88.7572 0.99976 0.02169
> > BETA * 68.8013 0.93233 0.36160
> > GAMMA* 91.2427 0.99976 -0.02169
> >
> > Scalars corresponding to this REDUCED CELL
> > R(1,1) = 1762.20 R(2,2) = 12667.50 R(3,3) = 1762.20
> > R(2,3) = -149.69 R(3,1) = -638.35 R(1,2) = 149.68
> > R(2,3) + R(3,1) + R(1,2) = -638.35
> >
> > tracer test DEFmo
> >
> > Lattice Parameters of Cell (5) -- MONOCLINIC (C-Centered)
> > This cell is the suggested unit cell of highest
> > Symmetry based on DEL = 1.00
> > ISYM = 3 JU = 6
> > A = 69.2900 ALPHA = 90.0000
> > B = 47.4100 BETA = 92.2000
> > C = 112.5500 GAMMA = 90.0000
> > A* = 0.014443 ALPHA* = 90.0000
> > B* = 0.021093 BETA * = 87.8000
> > C* = 0.008891 GAMMA* = 90.0000
> > V = 369458.750
> > V* = 0.000002707
> >
> > Natural trigonometric values of the ANGLES
> > ANGLE Sin Cos
> > ALPHA 90.0000 1.00000 0.00000
> > BETA 92.2000 0.99926 -0.03839
> > GAMMA 90.0000 1.00000 0.00000
> > ALPHA* 90.0000 1.00000 0.00000
> > BETA * 87.8000 0.99926 0.03839
> > GAMMA* 90.0000 1.00000 0.00000
> > Data line--- END
> > TRACER: Normal termination
> > Times: User: 0.0s System: 0.0s Elapsed: 0:00
> >
> >
> > We don't understand this output.
> > Thank you for any help.
> >
> > Bye
> >
> > I have done the following patches:
> > No - but I will go back and check them now!
> >
> >
> > Thanks in advance,
> > Miha Andrejasic, miha.andrejasic@ijs.si