[phenixbb] SAD + Xray = ???

Nathaniel Echols NEchols at lbl.gov
Tue Mar 2 15:34:07 PST 2010

On Mar 2, 2010, at 3:27 PM, J. Fleming wrote:
>   I have a set of Se-Met SAD data, high resolution x-ray data, and a protein sequence.  Is there a way to combine these data sets in Phenix and carry out an autobuild?  I saw a section in the manual about MRSAD but that requires a starting model.   I've used the SAD data alone to generate a model but I'd like to use both data sets together.

If they're isomorphous, yes, refer to the AutoBuild documentation:


"Merge in hires data

phenix.autobuild data=solve_2.mtz hires_file=w1.sca  seq_file=seq.dat

The high-resolution data in w1.sca will be used for FP and SIGFP. Other information from solve_2.mtz (PHIB FOM HLA HLB HLC HLD) will be kept."

(And when running phenix.refine, you can also use the HL coefficients for experimental phase restraints.)

Nathaniel Echols
Lawrence Berkeley Lab
NEchols at lbl.gov

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