Datasets of structure pairs used for analysis of crystal contacts:

the list format is:

  
              
1111           2 3456 7777 8888888
  
1di6           A -AL- 1.45 P 63       
1di7           A -AL- 1.60 P 63       

1gew           A --L- 2.00 C 1 2 1    
1iji           A --L- 2.20 C 1 2 1    
Here for example 1di6 - 1di7 are one pair and 1gew - 1iji another.

The information in the lists includes:

field 1: pdb id

field 2: chain

field 3: a flag for existence of modified amino acids in the file (M if yes, - if not)

field 4: a flag for existence of alternative conformations for some amino acids (A if yes, - if not)

field 5: a flag for existence of ligands (hetero groups) (L if yes, - if not)

field 6: a flag for existence of more than one chain in the file (C if yes, - if not)

field 7: resolution (angstroms)

field 8: space group

same structural environment (SSE-complete)

different structural environment (DSE2-complete)

different authors, same structural environment (SSE-da)

different authors, different structural environment (DSE2-da)

different structural environment (2 molecules in an asymmetric unit) (DSE1-complete)

same ligands, same structural environment

same ligands, same authors, same structural environment

same ligands, same authors, different structural environment

same ligands, different structural environment

same ligands, different authors, same structural environment

same ligands, different authors, different structural environment

same authors, same structural environment

same authors, different structural environment