Yes, I rescaled my data to C2 (186.38, 103.16, 295.88, 90.00, 98.79, 90.00), and AutoMR found a solution. After refinement, the R went down to ~0.38, and the electron density fits well with my model except some flexible parts. Although there is a small crash between symmetry related molecules, due to the flexible feature of that domain, I don't think it is a problem.

But the index confused me a lot. When I try to re-index my space group in HKL2000. The initial Index always suggests
P1 (103.32, 185.24, 291.75, 97.55, 90.18, 90.48 ) Distortion Index 0.00%
P2 (186.38, 103.16, 295.88, 90.00, 98.79, 90.00) Distortion Index 0.22%
(they are basically the same)
while HKL2000 couldn't index the data to correct C2, the only C2 it found is

C2 (592.23, 103.32, 185.24, 90.00, 97.52, 90.00) Distortion index 4.11%

the unit cell looks twice bigger than current one, and it has quite unacceptable distortion index. It couldn't be refined. (Extremely high chi square and mosaicity)

So, I just rescaled the integrated data (P2) to C2. The statistics of scale is OK, and there is no obvious violation.

Could someone tell me why HKL2000 couldn't find the correct C2 SP?

Yu

2011/3/16 Ed Pozharski <epozh001@umaryland.edu>

On Tue, 2011-03-15 at 19:49 -0400, Zhang yu wrote:
> If the observed pseudo translationals are crystallographic
> the following spacegroups and unit cells are possible:
>
> space group operator unit cell of reference
> setting
>
> C 1 2 1 (a-1/4,b-1/4,c) x+1/2, y+1/2, z (186.38, 103.16,
> 295.88, 90.00, 98.79, 90.00)
>

I presume that you tried to process your data in C2 and it did not
work?

--

"I'd jump in myself, if I weren't so good at whistling."
Julian, King of Lemurs

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