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Re: [ccp4bb]: auto amore
S.Thiyaga rajan wrote:
> dear ccp4 users
>
> how to go about for a second molecule in asymmetric unit in auto amore
> of CCP4i.
>
> how to manage if the second molecule is different from the first instead
> of just a dimer.
>
> thanks
>
> Thiyaga
>
>
You need to make a second table file
ie run TABFUN twice with the two models
Then rotfun twice, TRAFUN with the larger, then fix that and search for
the second.
in the mr file the NUMBER refers to the model no assigned to TABLE1 or
TABLE2
Here is an example attached:
Eleanor
>
> ===================================================
> == S. Thiyagarajan ==
> == Research Scholar ==
> == Department of Crystallography and Biophysics ==
> == University of Madras, Guindy Campus ==
> == Chennai - 600 025. India ==
> ===================================================
>
>
> ------------------------------------------------------------------------
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#CCP4I VERSION CCP4Interface 1.3.7
#CCP4I SCRIPT MR tran c-mol2 c-mol2 c-mol1 c-mol1
#CCP4I DATE 15 Jul 2002 16:30:53
#CCP4I USER ccp4
#CCP4I PROJECT chantal
#CCP4I JOB_ID 36
SOLUTIONTF1 2 275.56 17.64 260.64 0.2131 0.0013 0.1331 28.7 57.2 0.0 2 76.9
SOLUTIONTF2 2 295.84 18.84 243.36 0.4222 0.0036 -0.3809 28.7 57.2 0.0 2 63.8
SOLUTIONTF3 1 57.54 2.38 303.73 0.1774 0.1576 -0.3518 30.6 55.8 0.0 2 72.6
SOLUTIONTF4 1 57.54 2.38 303.73 -0.0310 0.1578 0.1631 37.8 55.7 38.6 2 63.3
SOLUTIONTF1 2 41.27 6.75 318.50 0.0150 -0.0024 0.2264 27.0 57.4 0.0 1 66.2
SOLUTIONTF2 2 28.01 0.56 327.89 0.2251 -0.0043 -0.2829 27.0 57.4 0.0 1 81.2
SOLUTIONTF3 1 57.54 2.38 303.73 0.1787 -0.1930 -0.3517 29.5 56.1 0.0 1 72.8
SOLUTIONTF4 1 57.54 2.38 303.73 -0.0300 -0.1927 0.1604 37.2 55.6 38.5 1 63.2