& centred space groups respectively,
>>> contain all the authoritative information you need to define the allowed
>>> origin shifts (as well as info on semi-invariants etc). I think it
>>> would be useful if all documentation/scripts/programs which claim to
>>> specify
: George M. Sheldrick [mailto:gshe...@shelx.uni-ac.gwdg.de]
Sent: 05 February 2010 23:08
To: Ian Tickle
Cc: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] reforigin on 2FKA
I have just noticed that there is a definitive table of equivalent
origins for all 230 space groups in volume B of International
ith!) these tables.
>>
>> Cheers
>>
>> -- Ian
>>
>> > -Original Message-----
>> > From: George M. Sheldrick [mailto:gshe...@shelx.uni-ac.gwdg.de]
>> > Sent: 05 February 2010 23:08
>> > To: Ian Tickle
>> > Cc: CCP4BB@JISCMAIL.
George M. Sheldrick [mailto:gshe...@shelx.uni-ac.gwdg.de]
> > Sent: 05 February 2010 23:08
> > To: Ian Tickle
> > Cc: CCP4BB@JISCMAIL.AC.UK
> > Subject: Re: [ccp4bb] reforigin on 2FKA
> >
> >
> > I have just noticed that there is a definitive table o
e...@shelx.uni-ac.gwdg.de]
> Sent: 05 February 2010 23:08
> To: Ian Tickle
> Cc: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] reforigin on 2FKA
>
>
> I have just noticed that there is a definitive table of equivalent
> origins for all 230 space groups in volume B of Int
>
> -- Ian
>
> > -Original Message-
> > From: owner-ccp...@jiscmail.ac.uk
> > [mailto:owner-ccp...@jiscmail.ac.uk] On Behalf Of Ian Tickle
> > Sent: 27 January 2010 22:25
> > To: James Holton; Francois Berenger
> > Cc: CCP4BB@jiscmail.ac.uk
> >
Hi,
If you go to
http://cci.lbl.gov/cctbx/explore_symmetry.html
fill out any space group (F432), and search for:
Additional generators of Euclidean normalizer
to get
Number of structure-seminvariant vectors and moduli: 1
VectorModulus
(1, 0, 0) 2
The seminvariants for F432 a
e-
> From: owner-ccp...@jiscmail.ac.uk
> [mailto:owner-ccp...@jiscmail.ac.uk] On Behalf Of Ian Tickle
> Sent: 27 January 2010 22:25
> To: James Holton; Francois Berenger
> Cc: CCP4BB@jiscmail.ac.uk
> Subject: RE: [ccp4bb] reforigin on 2FKA
>
> ... and I was assuming t
ent: 27 January 2010 21:35
> To: Francois Berenger
> Cc: CCP4BB@jiscmail.ac.uk
> Subject: Re: [ccp4bb] reforigin on 2FKA
>
> Francois Berenger wrote:
> > It correspond to what is found at the end of James Holton's
> > origins.com script
> > http://bl831.als.lbl.
Francois Berenger wrote:
It correspond to what is found at the end of James Holton's
origins.com script
http://bl831.als.lbl.gov/~jamesh/pickup/origins.com
so I guess it should be correct.
Uhhh...
He also says how he found them:
# TABLE OF ALLOWED ORIGIN SHIFTS
These origin shifts were determ
Francois,
> However, from what you say, I understand that only 2x3 possible
> origins with each coordinate being 0 or .5 should be accepted by
> reforigin.
No, 4x4 (i.e. the original 4 non-equivalent + 3x4 equivalent to these),
specifically:
1 0. 0. 0.
2 0.2500 0.2500
Ian Tickle wrote:
Francois, the possible non-equivalent alternate origins for F432 are:
1 0. 0. 0.
2 0.2500 0.2500 0.2500
3 0.5000 0.5000 0.5000
4 0.7500 0.7500 0.7500
It correspond to what is found at the end of James Holton's
origins.com script
htt
Francois, the possible non-equivalent alternate origins for F432 are:
1 0. 0. 0.
2 0.2500 0.2500 0.2500
3 0.5000 0.5000 0.5000
4 0.7500 0.7500 0.7500
plus of course the symmetry-equivalent origins generated from these 4 by
the space-group centring (F) t
Hello,
I am playing with ccp4's reforigin to verify some MR solutions.
If I translate a copy of the pdb.org's PDB 2FKA (from spacegroup F432)
by +/-0.5 fractional in any unit cell direction, then reforigin will
find back this translation and consider it as valid for this spacegroup.
But for
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