[phenixbb] RESOLVE question

Tom Terwilliger terwilliger at lanl.gov
Thu Oct 1 09:43:20 PDT 2009

Hi Peter,

If I understand the question correctly, then I think you want to:

1. use experimental data only (including MAD/SAD phases and HL coeffs  
if available) as input to resolve with

hklin my_experimental_data_only.mtz

(skipping PHIB and FOM if you have only FP and SIGFP and no  
experimental phases

2.  You can optionally use your model map as a starting map for  
resolve with:

hklstart 2fofc.mtz

I don't think there is any time where you would want to use FMODEL or  
FCALC as input to resolve, though I could be wrong on that!

All the best,
Tom T

On Oct 1, 2009, at 9:37 AM, Peter Grey wrote:

> Hello,
> We use iterative cycles of manual building (coot) - refinement  
> (phenix) - density modification to improve maps for the next  
> building step (RESOLVE).
> Should we use FMODEL,PHIFMODEL from phenix or FCALC,PHIFCALC in the  
> input to RESOLVE.  MODEL structure factors are closer to  
> experimental ones but are they better for density modification  
> purposes ?
> I think that if the program uses , as in DM, only Fobs and phases to  
> calculate the maps then  PHIFCALC is better (no contribution of  
> solvent) but if the programs calculates 2Fo-Fc maps then  
> FMODEL,PHIFMODEL is better since it was shown that these maps are  
> beter when bulk solvent correction is used.
> Could you please comment whether this reasoning is correct and give  
> information as to which is the case in resolve.
> Thanks,
> -- 
> Peter
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
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Thomas C. Terwilliger
Mail Stop M888
Los Alamos National Laboratory
Los Alamos, NM 87545

Tel:  505-667-0072                 email: terwilliger at LANL.gov
Fax: 505-665-3024                 SOLVE web site: http://solve.lanl.gov
PHENIX web site: http:www.phenix-online.org
ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu
TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB
CBSS Center for Bio-Security Science web site: http://www.lanl.gov/cbss

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