[sharp-discuss] Simple Q: FP,SIGFP in solvent flattened .mtz

[Clemens Vonrhein]

Hi Francis,

On Sun, Aug 14, 2011 at 09:10:16AM -0600, Francis E Reyes wrote:
> Where is it coming from (in a MIRAS experiment)? The native dataset?

Not quite: the FPsha/SIGFPsha are the same as the FP/SIGFP in eden.mtz
- which is the so-called unperturbed structure factor (a kind of
'merged' amplitude/sigma of all datasets, taking HA substitution,
non-ismorphism and scaling into account): see also

  http://www.globalphasing.com/sharp/manual/appendix1.html

and

  Bricogne G, Vonrhein C, Flensburg C, Schiltz M, Paciorek
  W. Generation, representation and flow of phase information in
  structure determination: recent developments in and around SHARP
  2.0. Acta Crystallogr D. 2003, 59:2023-2030.

The important points:

* only FP/SIGFP (or FPsha/SIGFPsha) are in sync with the HLA-HLD:
  important for phase-combination during density modification or when
  refining including those phase probabilities.

* if you did refine against these FPsha/SIGFPsha: tricky to put values
  into table 1 or REMARK 200. You might want to switch at the end to a
  'real' dataset to refine against (for which you then also have
  statistics to put into REMARK 200).

Cheers

Clemens


> Thanks!
> 
> F
> 
> 
> 
> ---------------------------------------------
> Francis E. Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
> 
> 
> 
> 
> 
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