[phenixbb] Only one solution in AutoMR with very negative LLG
phenixzyfish at gmail.com
Wed Mar 16 08:32:15 PDT 2011
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?
2011/3/16 Ed Pozharski <epozh001 at 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
> "I'd jump in myself, if I weren't so good at whistling."
> Julian, King of Lemurs
> phenixbb mailing list
> phenixbb at phenix-online.org
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