[sharp-discuss] SIRAS with iodide derivative in autosharp

[Clemens Vonrhein]

Dear Olga,

On Tue, Jan 10, 2012 at 04:11:04PM -0600, Olga Lubman wrote:
> Dear all,
> I am trying to run SIRAS experiment hoping to get phasing from iodide.
> I keep getting the error message  in the section  4.3.1 ( automatic
> interpretation of residual maps) where the program quits on 1.2 checking
> residual maps for new sites.

What is the exact error message?

What version of autoSHARP are you running? Which version of CCP4 is it
using? Have a look at the main LISTautoSHARP.html file for that info.

> Am I missing something in the input?

Difficult to tell without more information. Some more things to look
for:

* did you give the correct f'/f" values (unless the wavelengths are
  far away from the edge)

* what does the HA solution look like? If it is done in autoSHARP
  (using SHELXC/D): does it look convincing? Good stats and nice
  'bi-modal' distribution of CCall-vs-CCweak plot?

* what does the first SHARP run has to say regarding phasing power
  etc?

Cheers

Clemens

> 
> Many thanks,
> Olga

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