Example input file - 4 copies of a molecule with unknown orientation.
In this example file, there are four copies of a molecule in the asymmetric unit. A rotation function is calculated, and then the four copies are located one by one, automatically by the program.
! ! Input file name: como2.inp ! title combined MR for 4 copies of 3eca monomer ! print como2.prt polar xzk euler zyz orthogonalization axabz ! crystal cell 76.700 96.100 111.300 90.00 97.10 90.00 P 21 8 3ECA 310 fobs 3eca.cal format 3i4, f8.2, 8x, f8.2 frejection 1.0 1.0 0. resolution 10 3.5 symmetry p21 end ! model bover 25 input 3ecam.pdb center flag u ! molecule with unknown orientation copy 4 ! 4 copies of this molecule in the ASU cell 100 ! model cell size for RF calculation end ! rf cutoff 0.25 0.5 ! large-term cutoff for RF fast true ! use the Crowther fast RF normalize true 8 ! normalize the structure factors sangle euler ! search in Eulerian angles origin true ! remove Patterson map origins resolution 10 3.5 ! 10 4.0 ! resolution range radius -1 ! radius will be selected by program save 10 ! identify the top 10 peaks in RF end ! tf cutof 2 0.5 ! large-term cutoff for TF dcutoff 3 ! distance cutoff for packing check resolution 10 3.5 save 20 true ! identify top 20 peaks in each TF solution 1 ! save top peak as MR solution flag a ! search for all molecules rigid true ! do a rigid-body optimization select 0.9 1 2 ! RF selection for search of 1st copy select 0.9 1 2 ! RF selection for search of 2nd copy select 0.8 1 5 ! RF selection for search of 3rd copy select 0.8 1 0 ! RF selection for search of 4th copy end ! solution file como2.pdb ! write MR solution to this file dcut 3 end ! stop
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