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hi

I have a 2.9 ang selenomet MAD data set integrated in four space groups P4, P422, P222 and C222

i had to integrate in all the four space groups as I was stuck in refining the model in P422

by using shelxD I found solution in P43, P43212 and p212121 but not in C222

the CC all/weak for them are as follows

P43212     52.51 / 34.57
P43           43.12 / 25.73
P212121   48.63 / 31.74

i donot know how many molecules are there in the asymmetric unit but dimerization of the protein  is know from which i can say it could be even number.

but matthews coef shows high probability for heptamer. so i used that solvent content in all the above runs.

another observation  is that at 3.3 ang resolution the anomalous CC % value are 39.2, 35.3, 32.5 and 28.4 for p43212, p43, c2221 and p212121 respectively.

in all cases P422 looks better in terms of SHELXC stats. i am afraid that there is twinning involved.

could anyone suggest me whether its possible to conclude the right space group among them.


With regards
uday

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