Find PDB structures which are good candidates for pKa calculations.

pdb-query.xml

<orgPdbCompositeQuery version="1.0">
    <resultCount>45981</resultCount>
    <queryId>A646F4B6</queryId>
 <queryRefinement>
  <queryRefinementLevel>0</queryRefinementLevel>
  <orgPdbQuery>
    <version>head</version>
    <queryType>org.pdb.query.simple.NumberOfChainsQuery</queryType>
    <description>Number of Chains Search : Min Number of Chains=1 Max Number of Chains=1</description>
    <queryId>14430407</queryId>
    <resultCount>45981</resultCount>
    <runtimeStart>2015-12-23T23:33:25Z</runtimeStart>
    <runtimeMilliseconds>29754</runtimeMilliseconds>
    <struct_asym.numChains.min>1</struct_asym.numChains.min>
    <struct_asym.numChains.max>1</struct_asym.numChains.max>
  </orgPdbQuery>
 </queryRefinement>
 <queryRefinement>
  <queryRefinementLevel>1</queryRefinementLevel>
  <conjunctionType>and</conjunctionType>
  <orgPdbQuery>
    <version>head</version>
    <queryType>org.pdb.query.simple.ResolutionQuery</queryType>
    <description>Resolution is between 0.0 and 2.0 </description>
    <queryId>67FF7452</queryId>
    <resultCount>49018</resultCount>
    <runtimeStart>2015-12-23T23:33:55Z</runtimeStart>
    <runtimeMilliseconds>646</runtimeMilliseconds>
    <refine.ls_d_res_high.comparator>between</refine.ls_d_res_high.comparator>
    <refine.ls_d_res_high.min>0.0</refine.ls_d_res_high.min>
    <refine.ls_d_res_high.max>2.0</refine.ls_d_res_high.max>
  </orgPdbQuery>
 </queryRefinement>
 <queryRefinement>
  <queryRefinementLevel>2</queryRefinementLevel>
  <conjunctionType>and</conjunctionType>
  <orgPdbQuery>
    <version>head</version>
    <queryType>org.pdb.query.simple.NoLigandQuery</queryType>
    <description>Ligand Search : Has free ligands=no</description>
    <queryId>E4D69749</queryId>
    <resultCount>29378</resultCount>
    <runtimeStart>2015-12-23T23:33:56Z</runtimeStart>
    <runtimeMilliseconds>355</runtimeMilliseconds>
    <haveLigands>no</haveLigands>
  </orgPdbQuery>
 </queryRefinement>
 <queryRefinement>
  <queryRefinementLevel>3</queryRefinementLevel>
  <conjunctionType>and</conjunctionType>
  <orgPdbQuery>
    <version>head</version>
    <queryType>org.pdb.query.simple.NoModResQuery</queryType>
    <description>Ligand Search :  Has modified polymeric residues=no</description>
    <queryId>90F7A2E7</queryId>
    <resultCount>93901</resultCount>
    <runtimeStart>2015-12-23T23:33:56Z</runtimeStart>
    <runtimeMilliseconds>1012</runtimeMilliseconds>
    <hasModifiedResidues>no</hasModifiedResidues>
  </orgPdbQuery>
 </queryRefinement>
 <queryRefinement>
  <queryRefinementLevel>4</queryRefinementLevel>
  <conjunctionType>and</conjunctionType>
  <orgPdbQuery>
    <version>head</version>
    <queryType>org.pdb.query.simple.HomologueReductionQuery</queryType>
    <description>Representative Structures at 90% Sequence Identity of Number of Chains Search : Min Number of Chains=1 Max Number of Chains=1
and
Resolution is between 0.0 and 2.0 
and
Ligand Search : Has free ligands=no
and
Ligand Search :  Has modified polymeric residues=no
</description>
    <queryId>null</queryId>
    <resultCount>1742</resultCount>
    <runtimeStart>2015-12-23T23:33:57Z</runtimeStart>
    <runtimeMilliseconds>1309</runtimeMilliseconds>
    <identityCutoff>90</identityCutoff>
  </orgPdbQuery>
 </queryRefinement>
</orgPdbCompositeQuery>