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Hi Joel,
with Coot 0.8, revision 5348, I could generate and display the surface
for insulin. I would take a screenshot of it, unless Paul has a
different idea?
You said you could generate the ESP - do you mean you can see it like
in the screenshot,
CCP4MG can also generate electrostatic surfaces,
which can then be rendered and exported for
publication. As a caveat, the last time I looked
I could not find anything in the documentation
that explained how they were calculated, so I
don't know how they compare to the APBS generated
ones.
This is described in *Acta Cryst.* (2007). D*63*, 50-57 (J. Gruber, A.
Zawaira, R. Saunders, C. P. Barrett and M. E. M. Noble).
On 10 December 2014 at 13:02, Tim Green tpgr...@liverpool.ac.uk wrote:
CCP4MG can also generate electrostatic surfaces, which can then be
rendered and exported for
Hi CCP4BBers,
I would like to ask a question about how to use AIMLESS correctly with
scaled data from XDS. I collected two data sets of the same crystal, both
of which scaled individually with CORRECT from XDS. Merging of reflexes
should be done with AIMLESS. Also to obtain a more comprehensive
Hi Renato,
have a look at the first example:
http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Xscale
A minimal input file to combine two datasets into one file is:
OUTPUT_FILE=fae-native.ahkl
INPUT_FILE= ../fae-native/xds_1/XDS_ASCII.HKL
INPUT_FILE= ../fae-native/xds_2/XDS_ASCII.HKL
Hi Jürgen,
thank you very much. Actually I overread the line can be converted into
mtz via pointless.
Renato
Hi Renato,
have a look at the first example:
http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Xscale
A minimal input file to combine two datasets into one file is:
You can also do this in XDSCONV.INP simply change the output to what you prefer
Jürgen
..
Jürgen Bosch
Johns Hopkins University
Bloomberg School of Public Health
Department of Biochemistry Molecular Biology
Johns Hopkins Malaria Research Institute
615 North Wolfe Street,
You have several options:
1. scale together in XSCALE, use XDSCONV to export and avoid Aimless altogether
2. scale together in XSCALE, import into Pointless, then Aimless ONLYMERGE
3. take the two XDS_ASCII.HKL files into Pointless, then AIMLESS, either (a)
SCALE CONSTANT to give a single scale
Best is what at the end provides the solution :-)
Kay Diedrich recently had a thread about two weeks ago about the pro and cons
of various options of scaling and why not to do certain things. I’m sure google
in combination with CCP$ will help find that thread ….
I believe it was called “To
