Dear George,
Thank you very much for your help!
Wei
At 2013-03-15 18:09:09,"George Sheldrick" wrote:
Dear Wei,
There is a new SHELX homepage with extensive documentation and downloading
instructions at: http://shelx.uni-ac.gwdg.de/SHELX/
SHELXE requires reflection files name.hkl (native) a
Sorry, a better command line for running SHELXE in this case would have
been:
shelxe name name_fa -a5 -s0.5 -q -h -z
this ensures that the heavy atoms are refined before calculating the
initial phases, this often gives
much better maps. If you are not sure whether the space group is P6122
or
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Dear Wei,
if you are not too familiar with shelx c/d/e, I suggest the following
procedure, provided shelx c/d/e are installed:
- - get hkl2map from http://webapps.embl-hamburg.de/hkl2map/
- - run hkl2map from a terminal and from the directory where yo
Dear Wei,
There is a new SHELX homepage with extensive documentation and downloading
instructions at: http://shelx.uni-ac.gwdg.de/SHELX/
SHELXE requires reflection files name.hkl (native) and name_fa.hkl (data
for phasing) and
and the heavy atoms in SHELX format in name_fa.res. I recommend runn
Dear all,
I have an original sca file with anomalous signal and a heavy atoms sites
file in PDB format.
PDB FILE :
CRYST1 77.780 77.780 187.640 90.00 90.00 120.00 P 61 2 2
SCALE1 0.012857 0.007423 -0.00 -0.0
SCALE2 -0.00 0.014846 -0.000.0
SCA
