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AMORE

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Dear all,

 I am new in crystallography, currently working on solving the structure of
an important mutant protein, while the xtal structure of the wild type is
already solved in spacegroup of p212121. In my case, the data were
processed with MOSFLM in spacegroup of p222. When I did the molecular
replacement with AMORE, using the wild-type structure as model, the ROTFUN
gives fairly clear solution (26% for peak whilst 13% for noise). However,
the TRAFUN with four possible spacegroups (symm 16, 17, 18 &19) does not
give any clue of which spacegroup is the most possible one. Then, each
solution from TRAFUN is tested with FITFUN, the output is even more
confusing (see below). I actually have checked each solution of the FITFUN
graphically on the computer, only the one of symm 19 is ok, for the others,
bad overlap by neighbouring molecules is observed. But, from the data,
there is at least no systematic absence along one axis.

I am totally confused now. I wonder if anyone has met similar trouble
before who would like to share experience with me, or if anyone can give me
some suggestions on it. Thank you very much in advance!

Qinghua


ROTFUN SOLUTIONS

SOLUTIONRC    1   32.62  103.47  272.31  0.0000  0.0000  0.0000 26.4  0.0   1
 SOLUTIONRC    1  147.38   76.53   92.31  0.0000  0.0000  0.0000 26.4  0.0   2
 SOLUTIONRC    1   27.79   70.42   42.33  0.0000  0.0000  0.0000 13.8  0.0   3
 SOLUTIONRC    1  152.21  109.58  222.33  0.0000  0.0000  0.0000 13.8  0.0   4
 SOLUTIONRC    1   46.57   78.16  332.73  0.0000  0.0000  0.0000 13.6  0.0   5
 SOLUTIONRC    1  133.43  101.84  152.73  0.0000  0.0000  0.0000 13.6  0.0   6
 SOLUTIONRC    1    6.00   34.00   34.00  0.0000  0.0000  0.0000 13.3  0.0   7
 SOLUTIONRC    1  174.00  146.00  214.00  0.0000  0.0000  0.0000 13.3  0.0   8
 SOLUTIONRC    1   21.97   69.63   36.27  0.0000  0.0000  0.0000 13.2  0.0   9
 SOLUTIONRC    1  158.03  110.37  216.27  0.0000  0.0000  0.0000 13.2  0.0  10

TRAFUN SOLUTIONS

Symm 16 (p222)
 SOLUTIONTF1  1   32.62  103.47  272.31  0.3882  0.4272  0.1818 39.4 48.2   1
 SOLUTIONTF1  1  147.38   76.53   92.31  0.1085  0.4295  0.3179 39.3 48.1   2

Symm 17 (p2221)
 SOLUTIONTF1  1   32.62  103.47  272.31  0.4041  0.1774  0.2610 40.3 47.9   1
 SOLUTIONTF1  1  147.38   76.53   92.31  0.0955  0.1781  0.2395 40.5 47.9   1

Symm 18 (p21212)
 SOLUTIONTF1  1   32.62  103.47  272.31  0.1563  0.0621  0.4310 40.7 47.7   6
 SOLUTIONTF1  1  147.38   76.53   92.31  0.3437  0.0623  0.0678 40.2 48.1   1

Symm 19 (p212121)
 SOLUTIONTF1  1   32.62  103.47  272.31  0.4059  0.4804  0.1814 40.9 47.5  16
 SOLUTIONTF1  1  147.38   76.53   92.31  0.0943  0.4793  0.3188 40.8 47.6   9


FITFUN SOLUTIONS

Symm 16 (p222)
 SOLUTIONF     1   32.16  103.35  272.16  0.3935  0.4281  0.1808 54.7 47.9   1
 SOLUTIONF     1  147.83   76.65   92.17  0.1056  0.4280  0.3192 54.8 47.8   2

Symm 17 (p2221)
 SOLUTIONF     1   32.38  103.69  272.34  0.4077  0.1784  0.2608 54.1 48.0   1
 SOLUTIONF     1  147.62   76.32   92.33  0.0923  0.1784  0.2393 54.1 48.0   2

Symm 18 (p21212)
 SOLUTIONF     1   32.14  103.43  271.95  0.1571  0.0614  0.4299 53.8 47.9   1
 SOLUTIONF     1  147.85   76.56   91.98  0.3428  0.0620  0.0701 53.8 47.9   2

Symm 19 (p212121)
 SOLUTIONF     1   32.31  103.50  272.11  0.4067  0.4799  0.1803 53.6 47.9   1
 SOLUTIONF     1  147.67   76.50   92.10  0.0935  0.4795  0.3197 53.6 47.9   2