[buster-discuss] defining different NCS relations for Buster

[Robert Oeffner]

Hi,

I am trying to learn how to define explicit NCS relations for a model that I want to refine with buster. I am testing this on a model with 3 chains (pdb id: 2X8K). So I defined a gelly input file with contents like:

NOTE BUSTER_SET MyNCSRef = { A|9 - A|122   A|124 - A|210   A|213 - A|214   A|217 - A|217   A|219 - A|222   A|227 - A|253 }

NOTE BUSTER_SET MyNCSEq1 = { B|9 - B|122   B|124 - B|210   B|213 - B|214   B|217 - B|217   B|219 - B|222   B|225 - B|253 }
NOTE BUSTER_SET MyNCSEq2 = { C|9 - C|122   C|126 - C|210   C|213 - C|214   C|218 - C|220                   C|230 - C|251 }

NOTE BUSTER_SET allNCSEq = MyNCSEq1 + MyNCSEq2
NOTE BUSTER_SIM_DEFINE MyNCSdef MyNCSRef allNCSEq

The idea is that I would like to define NCS relations between chain A and B but slightly different relations between chain A and C which is why the set MyNCSEq2 spans fewer residues than MyNCSEq1. When then I run buster with the command line

refine -m ../2X8K.mtz -p ../2X8K.pdb -d NCSoutput ColumnName_FreeR_flag_allowed=' I  FreeR| I  FREE| I  R-free-flags'  -Gelly ../gelly2.ncs

it exits with an error telling me that I am doing something wrong. The bottom of gelly_sanity_test.log contains the following:

Have found    1 'NOTE BUSTER_SIM_DEFINE' cards
     Maximum number of chains involved in any SIM group (excluding the template)=     1


########## Interpreting card: NOTE BUSTER_SIM_DEFINE MyNCSdef MyNCSRef allNCSEq
     Number of atoms in template set=  1821
     Number of related chains (other than template) in SIM set=    1
     List of chains to be restrained (excluding template)=   allN
*** ERROR in ncs setup cannot find any atoms from chain allN
*** ERROR found in finding matching atoms for NCS set up


If anyone has a suggestion on what the correct syntax would for defining different NCS relation between a reference chain and two other chains I'd be grateful to know.

Many thanks,

Robert
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