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RE: [ccp4bb]: aMoRe
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Dear Xue-Yuan Pei,
space group P3 has an arbitrary origin with respect to the z-axis which
means that you can choose any translational shift in z that you like and the
model will still satisfy your experimental data as well. Amore takes this
into account and fixes any such direction along an axis with an arbitrary
origin to "0". If you look into the International Tables for Crystallography
Volume A under space group P3 (No. 143) you will also find that arbitrary
origin described on the second page as "Origin at 0,0,z".
Best regards,
Dirk.
*****************************************************
Dirk Kostrewa
Paul Scherrer Institut e-mail: dirk.kostrewa@psi.ch
Life Sciences phone: +41-56-310-4722
OSRA/007 fax: +41-56-310-4556
CH-5232 Villigen PSI WWW: http://sb.web.psi.ch
Switzerland
*****************************************************
> -----Original Message-----
> From: Xue-Yuan Pei [mailto:xyp20@mole.bio.cam.ac.uk]
> Sent: Mittwoch, 15. Mai 2002 15:26
> To: ccp4bb@dl.ac.uk
> Subject: [ccp4bb]: aMoRe
>
>
> *** For details on how to be removed from this list visit the ***
> *** CCP4 home page http://www.ccp4.ac.uk ***
>
> Dear All:
> I am working on AMORE phaceing using a program AMORE in CCP4 package.
> The result out from transliation function is strange to me.
> The Tz is zero for
> all of the translation solutions. I am puzzled at it. Can
> any one give me
> a clue?
>
> There is the my script file:
> > #!/bin/csh -f
> > amore TABLE1 search.tab \
> > HKLPCK0 1a2_p3_pck3a.hkl \
> > traing_nr 100000 \
> > traing_meq 100 \
> > traing_mrt 10000000 \
> > traing_mt 10000000 \
> > traing_mr 10000000 \
> > MAPOUT ../amore_replace/amore_trans.map <<EOF
> > TRAFUN CB NMOL 1 RESO 8 2.5 PKLIM 0.4 NPIC 10
> > SYMM p3
> > CRYSTAL ORTH 1 FLIMI 0.0E0 1.0E8 SHARP 0.0
> > VERB
> > TITLE : Translation function P3- one molecule
> > SOLUTIONRC 1 34.53 149.19 18.74
> > SOLUTIONRC 1 115.35 125.22 6.77
> > SOLUTIONRC 1 86.19 32.03 196.74
> >SOLUTIONRC 1 101.78 97.89 129.01
> > SOLUTIONRC 1 16.60 82.46 309.00
> > SOLUTIONRC 1 75.72 62.22 160.00
> > SOLUTIONRC 1 35.80 66.48 144.20
> > SOLUTIONRC 1 4.68 55.81 186.47
> > SOLUTIONRC 1 79.52 157.61 40.79
> > SOLUTIONRC 1 55.49 51.43 280.84
> > SOLUTIONRC 1 89.85 89.78 181.06
> > SOLUTIONRC 1 41.33 22.46 218.62
> > SOLUTIONRC 1 82.06 111.96 324.42
> > SOLUTIONRC 1 64.00 128.62 101.10
> > SOLUTIONRC 1 29.59 90.37 0.64
> >EOF
> > #
>
> The out put is as follow:
> > SOLUTIONTF1 1 13.97 34.80 46.80 0.9747 0.0404
> 0.0000 28.4 57.9
> > 20.6 8 7.8
> > SOLUTIONTF1 1 89.85 89.78 181.06 0.3384 0.6465 0.0000 28.3
> 58.0
> > 21.4 6 3.2
> > SOLUTIONTF1 1 43.50 17.27 169.00 0.0354 0.0404 0.0000 28.3
> 57.5
> > 18.6 3 5.2
> > SOLUTIONTF1 1 29.59 90.37 0.64 0.6465 0.3384 0.0000 28.3
> 57.9
> > 21.2 7 3.2
> > SOLUTIONTF1 1 41.33 22.46 218.62 0.5556 0.3232 0.0000 28.2
> 58.0
> > 20.7 2 14.5
> > SOLUTIONTF1 1 79.52 157.61 40.79 0.3687 0.5859 0.0000 28.1
> 58.4
> > 20.9 1 14.1
> > SOLUTIONTF1 1 68.22 92.35 24.94 0.0354 0.0253 0.0000 28.0
> 58.3
> > 21.1 3 4.3
> > SOLUTIONTF1 1 16.60 82.46 309.00 0.9646 0.0354 0.0000 28.0
> 58.5
> > 21.0 1 8.4
> > SOLUTIONTF1 1 1.50 126.00 284.00 0.9848 0.0758 0.0000 28.0
> 57.9
> > 20.9 1 11.5
> > SOLUTIONTF1 1 101.78 97.89 129.01 0.7020 0.2980 0.0000 27.9
> 58.3
> > 20.9 2 8.4
> > SOLUTIONTF1 1 50.94 88.94 205.71 0.6111 0.3586 0.0000 27.9
> 58.1
> > 22.2 7 9.8
> > SOLUTIONTF1 1 78.50 133.90 161.00 0.2576 0.5455 0.0000 27.8
> 58.0
> > 20.0 6 14.5
> > SOLUTIONTF1 1 34.53 149.19 18.74 0.7121 0.3030 0.0000 27.8
> 58.2
> > 21.7 1 9.0
> > SOLUTIONTF1 1 106.89 144.87 226.46 0.0101 0.1414 0.0000 27.7
> 58.3
> > 20.5 2 18.7
> > SOLUTIONTF1 1 105.47 64.44 37.44 0.1414 0.1010 0.0000 27.7
> 58.0
> > 20.0 2 17.2
> > SOLUTIONTF1 1 86.19 32.03 196.74 0.3586 0.5960 0.0000 27.7
> 58.8
> > 20.8 2 11.8
> > SOLUTIONTF1 1 82.06 111.96 324.42 0.0707 0.0657 0.0000 27.7
> 58.6
> > 20.1 1 9.3
> > SOLUTIONTF1 1 35.80 66.48 144.20 0.7323 0.3131 0.0000 27.7
> 58.3
> > 19.7 4 10.6
> > SOLUTIONTF1 1 116.00 111.09 89.04 0.8030 0.3636 0.0000 27.6
> 58.4
> > 20.1 3 17.0
>
> Regards,
>
> Xue-yuan Pei
>