Bioscreencast Wiki > Crystallography Howtos > Alternate solution PDB file from Phaser AutoMR output

Alternate solution PDB file from Phaser AutoMR output

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Often when you run phaser you get multiple solution entries in the *.sol file. To generate alternate solution files use the following scrip as suggested by Eleanor Dodson in response to a post on the ccp4bb ( Jan 15th 2008)

First Approach using pdbset

 

PDBSET xyzin model.pdb
ROTA EULER a b c
SHIFT FRAC tx ty tz
CELL new cell
end

Using Phaser "Define Data" block

Alternatively you can ask phaser to generate pdbs for the top few solutions ( as suggested by Savvas Savvides)

In future PHASER runs you can also ask the program to write out an X
number of the top solutions as separate coordinate files via the keyword
TOPFILES (e.g 'TOPFILES 10' for the top ten solutions). In the PHASER
GUI you can enter that request in the 'Define Data' block.

 

Using Phaser and a re-scoting job ( as suggested by Randy Read)

As suggested earlier, you can use the TOPFILES command to get Phaser to produce the files for more solutions. However, instead of rerunning the whole job, you can produce the PDB files alone by feeding the .sol file into a packing (MR_PAK) job, or both PDB and MTZ files by feeding the .sol file into a rescoring (MR_LLG) job.


 


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