I thought H 32 was a PDB requirement?
CCP4 programs take a belt-and-braces approach - read the symbol but also
check the cell dimensions and set up symmetry accordingly..
But it is a pain if headers are inconsistent with PDB deposition
requirements - des anyone know more details?
Eleanor
Clemens Vonrhein schrieb:
...
A nice task would be to compare different integration/scaling packages
at various stages: for finding the sites e.g. in SHELXD and separately
(using known sites) for giving best phases e.g. in SHARP. there could
be differences.
Yes, maybe it is finally time to
Hi Folks,
The idea of comparing different data reduction packages is an
interesting one. It is not however without challenges as alluded to by
Kay. As far as I can see there are two main challenges - the first is
that different users when given the same tools will do different things
- in
Dear Jiamu!
Have a look at http://dx.doi.org/10.1524/zksu.2006.suppl_23.613. It might
help you.
Regards,
Dalibor
--
Dalibor Milic
Laboratory of General and Inorganic Chemistry
Department of Chemistry
Faculty of Science
University of Zagreb
Horvatovac 102a
HR-1 Zagreb
Croatia
phone: +385
Seems to me the sensible approach is the systematic H-M symbol defined
in syminfo.lib, i.e. the first letter is always the centring symbol
(PIRFABCH) and then if there's any ambiguity the basis can be indicated
with a : appendage, so R3:H or R3:R etc, then H3 et al is reserved for
H-centred P3 et
biochemical features of PEG?
They give you the runs.
http://en.wikipedia.org/wiki/Polyethylene_glycol
BR
Gerard,
Thank you very much for clearing that up. It's always good to hear that
there's one less things I need to worry about.
Pete
Gerard Bricogne wrote:
Dear Pete,
Thank you for your message. I can confirm that you need not worry about
this clause: it is meant to prohibit the
Looks like this was a combination of new atom names, and using on older
version of refmac. Thanks to Garib, a combination of using the new
dictionaries and refmac 5.6 does the trick.
Pete
Pete Meyer wrote:
Thanks for the quick reply.
I got the noexit option for the ccp4-6.0.2 html, so you
