[phenixbb] RESOLVE question
terwilliger at lanl.gov
Thu Oct 1 09:43:20 PDT 2009
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
labin FP=FP SIGFP=SIGFP PHIB=PHIB FOM=FOM
(skipping PHIB and FOM if you have only FP and SIGFP and no
2. You can optionally use your model map as a starting map for
labstart FP=2FOFCWT PHIB=PH2FOFCWT
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,
On Oct 1, 2009, at 9:37 AM, Peter Grey wrote:
> 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.
> phenixbb mailing list
> phenixbb at phenix-online.org
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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