data_wwPDB_remediated_restraints_file_for_PDB_entry_2k90

# This wwPDB archive file contains, for PDB entry 2k90:
#
# - Sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the NMR restraints share the same atom names as in the coordinate 
# file, and in this way can differ from the data deposited at the wwPDB. To achieve
# this aim, the NMR restraints were parsed from their original format files, and
# the coordinates and NMR restraints information were subsequently harmonized.
#
# Due to the complexity of this harmonization process, minor modifications could
# have occurred to the NMR restraints information, or data could have been lost
# because of parsing or conversion errors. The PDB file remains the
# authoritative reference for the atomic coordinates and the originally deposited
# restraints files remain the primary reference for these data.
#
# This file is generated as part of the wwPDB at the BioMagResBank (BMRB) in
# collaboration with the PDBe (formerly MSD) group at the European
# Bioinformatics Institute (EBI) and the CMBI/IMM group at the Radboud
# University of Nijmegen.
#
# Several software packages were used to produce this file:
#
# - Wattos (BMRB and CMBI/IMM).
# - FormatConverter and NMRStarExport (PDBe).
# - CCPN framework (http://www.ccpn.ac.uk/).
#
# More information about this process can be found in the references below.
# Please cite the original reference for this PDB entry.
#
# JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL
# Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED
# containing converted and filtered sets of experimental NMR restraints and
# coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12.
#
# WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL
# Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy:
# development of a software pipeline. Proteins 59, 687-696.
#
# JF Doreleijers, WF Vranken, C Schulte, J Lin, JR Wedell, CJ Penkett, GW Vuister,
# G Vriend, JL Markley, and EL Ulrich (2009). The NMR Restraints Grid at BMRB for
# 5,266 Protein and Nucleic Acid PDB Entries. J Biomol. NMR 45, 389–396.


save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            rr_2k90
   _Entry.Title                        "wwPDB remediated NMR restraints for PDB entry 2k90"
   _Entry.NMR_STAR_version              3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.Details                      "Contains the remediated restraint lists and coordinates for PDB entry 2k90"

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               rr_2k90
   _Assembly.ID                     1
   _Assembly.Name                   2k90
   _Assembly.Number_of_components   2
   _Assembly.Organic_ligands        0
   _Assembly.Metal_ions             0
   _Assembly.Non_standard_bonds     no
   _Assembly.Paramagnetic           no
   _Assembly.Thiol_state           "not present"
   _Assembly.Molecular_mass         4933.08676

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Asym_ID
      _Entity_assembly.PDB_chain_ID
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

      1 "5 D TP GP CP TP TP CP GP T 3" 1 $5__D__TP_GP_CP_TP_TP_CP_GP_T__3_ A . no . . . . . . rr_2k90 1 
      2 "5 D TP GP CP TP TP CP GP T 3" 1 $5__D__TP_GP_CP_TP_TP_CP_GP_T__3_ B . no . . . . . . rr_2k90 1 

   stop_

save_


save_5__D__TP_GP_CP_TP_TP_CP_GP_T__3_
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      5__D__TP_GP_CP_TP_TP_CP_GP_T__3_
   _Entity.Entry_ID                          rr_2k90
   _Entity.ID                                1
   _Entity.Name                              5__D__TP_GP_CP_TP_TP_CP_GP_T__3_
   _Entity.Type                              polymer
   _Entity.Polymer_type                      polydeoxyribonucleotide
   _Entity.Polymer_strand_ID                 A,B
   _Entity.Polymer_seq_one_letter_code       TGCTTCGT
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      no
   _Entity.Nstd_chirality                    yes
   _Entity.Nstd_linkage                      no
   _Entity.Number_of_monomers                8
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      "not present"
   _Entity.Parent_entity_ID                  1
   _Entity.Formula_weight                    2466.54338

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Auth_seq_ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

      1 . DT . rr_2k90 1 
      2 . DG . rr_2k90 1 
      3 . DC . rr_2k90 1 
      4 . DT . rr_2k90 1 
      5 . DT . rr_2k90 1 
      6 . DC . rr_2k90 1 
      7 . DG . rr_2k90 1 
      8 . DT . rr_2k90 1 

   stop_

   loop_
      _Entity_poly_seq.Hetero
      _Entity_poly_seq.Mon_ID
      _Entity_poly_seq.Num
      _Entity_poly_seq.Comp_index_ID
      _Entity_poly_seq.Entry_ID
      _Entity_poly_seq.Entity_ID

      . DT 1 1 rr_2k90 1 
      . DG 2 2 rr_2k90 1 
      . DC 3 3 rr_2k90 1 
      . DT 4 4 rr_2k90 1 
      . DT 5 5 rr_2k90 1 
      . DC 6 6 rr_2k90 1 
      . DG 7 7 rr_2k90 1 
      . DT 8 8 rr_2k90 1 

   stop_

save_


save_conformer_statistics
   _Conformer_stat_list.Sf_category                     conformer_statistics
   _Conformer_stat_list.Sf_framecode                    conformer_statistics
   _Conformer_stat_list.Entry_ID                        rr_2k90
   _Conformer_stat_list.ID                              1
   _Conformer_stat_list.Conf_family_coord_set_ID        1
   _Conformer_stat_list.Conf_family_coord_set_label    $Original_constraints_and_structures
   _Conformer_stat_list.Conformer_submitted_total_num   10

save_


save_global_Org_file_characteristics
   _Constraint_stat_list.Sf_framecode   global_Org_file_characteristics
   _Constraint_stat_list.Sf_category    constraint_statistics
   _Constraint_stat_list.Entry_ID       rr_2k90
   _Constraint_stat_list.ID             1

   loop_
      _Constraint_file.ID
      _Constraint_file.Constraint_filename
      _Constraint_file.Software_ID
      _Constraint_file.Software_label
      _Constraint_file.Software_name
      _Constraint_file.Block_ID
      _Constraint_file.Constraint_type
      _Constraint_file.Constraint_subtype
      _Constraint_file.Constraint_subsubtype
      _Constraint_file.Constraint_number
      _Constraint_file.Entry_ID
      _Constraint_file.Constraint_stat_list_ID

      1 2k90.mr . . "MR format" 1  comment               "Not applicable" "Not applicable" 0 rr_2k90 1 
      1 2k90.mr . .  AMBER      2  distance               NOE              simple          0 rr_2k90 1 
      1 2k90.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_2k90 1 

   stop_

save_


save_MR_file_comment_1
   _Org_constr_file_comment.Sf_framecode         MR_file_comment_1
   _Org_constr_file_comment.Sf_category          org_constr_file_comment
   _Org_constr_file_comment.Entry_ID             rr_2k90
   _Org_constr_file_comment.ID                   1
   _Org_constr_file_comment.Constraint_file_ID   1
   _Org_constr_file_comment.Block_ID             1
   _Org_constr_file_comment.Details             "Generated by Wattos"
   _Org_constr_file_comment.Comment             
;
*HEADER DNA 29-SEP-08 2K90 *TITLE DIMERIC SOLUTION STRUCTURE OF THE DNA LOOP D(TGCTTCGT) *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: 5'-D(*TP*GP*CP*TP*TP*CP*GP*T)-3'; *COMPND 3 CHAIN: A, B; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS DNA, QUADRUPLEX, DNA-LOOP, MINOR GROOVE TETRAD *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR J.VILADOMS, N.ESCAJA, M.FRIEDEN, I.GOMEZ-PINTO, E.PEDROSO, *AUTHOR 2 C.GONZALEZ *REVDAT 1 28-APR-09 2K90 0 
;

save_

