Hi everyone,
Can anyone help me with interpretation of a self rotation function and
native Patterson from a dataset with pseudosymmetry? I've always been
a bit poor on spherical polars. The space group is P21 with beta =
92.2°. The kappa=180° section of the SRF, calculated using Molrep, is
Hi Derek,
The assymertic unit of the self rotation function is only one
hemisphere, for example the north hemisphere.
So, if you look on the kappa = 180 °, horizontally in the equator you
have the crystallographic axis and 2 perpendicular 2-fold axis on to the
other, the one in the near
1) It is a bit hard to find out how MOLREP defines its orthogonal axes -
many programs use X0 || a, Yo || b* and in P21 hence Zortho is || to c*
If that is what Molrep does then your 2 fold is in the a c* plane, 21
degrees or 111 degrees from c*.
The 2 peaks you see are symmetry equivalents.
Peak (21.44, 0, 180) has symmetry-related peak (111.44 0 180).
These two peaks are identical because NCS peak (21.44, 0, 180) is
pependicular to CS peak (90 90 180)
Two perpendicular 2-fold peaks (NCS and CS) generate
additional 2-fold axis (111.44 0 180). It's called Klug peak.
Regards
Alexei
Hi Derek
The symmetry of the self-RF is explained in detail in the documentation for
POLARRFN, in fact I would advise you to use this because you can then plot
monoclinic space groups with the unique b axis along the orthogonal Z axis
(NCODE = 3) and then the symmetry is *much* easier to
correction:
Peak (21.44, 0, 180) has symmetry-related peak (158.56 180 180).
.
On 23 Apr 2008, at 13:39, Derek Logan wrote:
Hi everyone,
Can anyone help me with interpretation of a self rotation function
and native Patterson from a dataset with pseudosymmetry? I've
always been a
Raja,
I don't have an answer for you, but I have been experiencing the same
problem. My guess is that a bug was introduced into version 1.2. My
workaround is to use DM. I haven't had problems with any of the other
cns scripts in version 1.2.
Sean
Raja Dey wrote:
Hi All,
I am
Could one or both of you try this with the pre-compiled intel version
that comes from the CNS website? If it works on that, it might be
something introduced in the compiling process for the osx-optimized
version made by David.
Thanks.
Bill
On Apr 23, 2008, at 7:26 AM, Sean Johnson
I certainly have not experienced this problem with our pre-compiled
Intel version for mac os X that is
available when downloading CNS 1.2 from the CNS website.
Axel
On Apr 23, 2008, at 7:59 AM, William Scott wrote:
Could one or both of you try this with the pre-compiled intel
version that
I will be out of the office starting Wed 04/23/2008 and will not return
until Wed 04/30/2008.
I will respond to your message upon my return.
Thanks to everyone who helped with the self RF problem: Eleanor, Ian,
Claudine, Pietro Alexei.
Eleanor wrote:
1) It is a bit hard to find out how MOLREP defines its orthogonal
axes - many programs use X0 || a, Yo || b* and in P21 hence Zortho
is || to c*
If that is what Molrep does then
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